Cas no 128241-03-2 (Butanoic acid,2,2-dimethyl-,1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenylester, [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-(9CI))

Butanoic acid,2,2-dimethyl-,1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenylester, [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-(9CI) structure
128241-03-2 structure
Product Name:Butanoic acid,2,2-dimethyl-,1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenylester, [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-(9CI)
CAS No:128241-03-2
MF:C25H38O6
MW:434.565628528595
CID:136917
PubChem ID:14373163
Update Time:2025-04-19

Butanoic acid,2,2-dimethyl-,1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenylester, [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-(9CI) Chemical and Physical Properties

Names and Identifiers

    • Butanoic acid,2,2-dimethyl-,1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenylester, [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-(9CI)
    • 6'-HYDROXYMETHYL SIMVASTATIN
    • [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-py
    • [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester 2,2-dimethyl-butanoic Acid
    • 2,2-Dimethylbutanoic Acid [1S-[1a,3a,7a,8(2S*,4S*),8a]]-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-
    • 2,2-Dimethylbutanoic Acid [1S-[1a,3a,7a,8(2S*,4S*),8a]]-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl Ester
    • (1R,3R,7S,8S)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3-(hydroxymethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
    • [(1S,3R,7S,8S,8aR)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
    • SCHEMBL8013553
    • 128241-03-2
    • Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1alpha,3alpha,7alpha,8beta(2S*,4S*),8abeta]]- (9CI)
    • 114883-29-3
    • J-005577
    • CHEMBL3544664
    • Inchi： 1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
    • InChI Key： ATPFRGQBOVFFQM-HGQWONQESA-N
    • SMILES： O(C(C(C)(C)CC)=O)[C@H]1C[C@@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)O)[C@@H]12

Computed Properties

  • Exact Mass: 434.26683893g/mol
  • Monoisotopic Mass: 434.26683893g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 8
  • Complexity: 724
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.5
  • Topological Polar Surface Area: 93.1?2

Experimental Properties

  • Density: 1.16
  • Boiling Point: 608.5°C at 760 mmHg
  • Flash Point: 200.9°C
  • Refractive Index: 1.543
  • PSA: 93.06000
  • LogP: 3.55800

Butanoic acid,2,2-dimethyl-,1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenylester, [1S-[1a,3a,7a,8b(2S*,4S*),8ab]]-(9CI) Pricemore >>

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