Cas no 127274-63-9 (1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)-)

1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)- structure
127274-63-9 structure
Product Name:1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)-
CAS No:127274-63-9
MF:C23H36O7
MW:424.52774810791
CID:218590
PubChem ID:182844
Update Time:2025-04-19

1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)- Chemical and Physical Properties

Names and Identifiers

    • 1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)-
    • 1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8
    • 3,5-dihydroxy-7-[3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
    • 127274-63-9
    • 3,5-Dihydroxy-7-{3-hydroxy-2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl}heptanoic acid
    • DTXSID10925831
    • Inchi： 1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14?,16?,17?,18?,19?,20?,22?/m0/s1
    • InChI Key： HIZIJHNJVQOXLO-BTIATZOXSA-N
    • SMILES： O(C([C@@H](C)CC)=O)C1CC=CC2=CC(C(C)C(CCC(CC(CC(=O)O)O)O)C12)O

Computed Properties

  • Exact Mass: 424.24618
  • Monoisotopic Mass: 424.246104
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 11
  • Complexity: 656
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 7
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 124
  • XLogP3: 2.2

Experimental Properties

  • Density: 1.21
  • Boiling Point: 640.3°C at 760 mmHg
  • Flash Point: 215.5°C
  • Refractive Index: 1.554
  • PSA: 124.29

1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)- Related Literature

127274-63-9 (1-Naphthaleneheptanoicacid, 1,2,3,7,8,8a-hexahydro-b,d,3-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-,(bR,dR,1S,2R,3S,8S,8aR)-) Related Products

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