Cas no 85269-23-4 ((2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one)

(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one structure
85269-23-4 structure
Product Name:(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one
CAS No:85269-23-4
MF:C21H36O5
MW:368.50754737854
CID:1840342
PubChem ID:158750
Update Time:2025-04-21

(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one Chemical and Physical Properties

Names and Identifiers

    • (2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α,7α-tetramethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone
    • (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one
    • 1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-4-(3-hydroxy-1-oxopropyl)-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)-
    • BETAENONE B
    • (2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
    • 85269-23-4
    • Q4897328
    • CHEBI:145054
    • C9873620HS
    • DTXSID40234463
    • (2S,3R,4R,4AS,5R,7R,8AS)-3-SEC-BUTYL-2,7-DIHYDROXY-4-(3-HYDROXYPROPANOYL)-2,4,5,7-TETRAMETHYLOCTAHYDRONAPHTHALEN-1(2H)-ONE
    • SCHEMBL11136602
    • NSC-376691
    • NSC376691
    • UNII-C9873620HS
    • Inchi： 1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1
    • InChI Key： PUZNAAVWFXQUDM-HBKHSIGZSA-N
    • SMILES： O[C@]1(C)C([C@H]2C[C@@](C)(C[C@@H](C)[C@@H]2[C@](C(CCO)=O)(C)[C@H]1[C@H](C)CC)O)=O

Computed Properties

  • Exact Mass: 368.256
  • Monoisotopic Mass: 368.256
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 5
  • Complexity: 575
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 94.8?2

Experimental Properties

  • Density: 1.09
  • Boiling Point: 517.1°C at 760 mmHg
  • Flash Point: 280.6°C
  • Refractive Index: 1.502

(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one Related Literature

Related Categories

85269-23-4 ((2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-butan-2-yl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one) Related Products

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