Cas no 104900-68-7 (Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester)

Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester structure
104900-68-7 structure
Product Name:Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester
CAS No:104900-68-7
MF:C23H32O4
MW:372.497787475586
CID:165384
PubChem ID:9885835
Update Time:2025-04-19

Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester
    • 5-[[(1R,8aα)-Decahydro-1β,2β,4aβ-trimethyl-5-methylenenaphthalene-1α-yl]methyl]-3,4-dihydroxybenzoic acid methyl ester
    • Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]...
    • Benzoicacid, 3-[(decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl)methyl]-4,5-dihydroxy-,methyl ester, [1R-(1a,2b,4ab,8aa)]-
    • Dictyoceratin A
    • Smenospondiol
    • methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4,5-dihydroxybenzoate
    • 104900-68-7
    • 5-[[(1R,8aalpha)-Decahydro-1beta,2beta,4abeta-trimethyl-5-methylenenaphthalene-1alpha-yl]methyl]-3,4-dihydroxybenzoic
    • CHEMBL464930
    • Inchi： 1S/C23H32O4/c1-14-7-6-8-19-22(14,3)10-9-15(2)23(19,4)13-17-11-16(21(26)27-5)12-18(24)20(17)25/h11-12,15,19,24-25H,1,6-10,13H2,2-5H3/t15-,19+,22+,23+/m0/s1
    • InChI Key： FMHCCRKQMUIWGQ-OVOQHVDUSA-N
    • SMILES： OC1C(=CC(C(=O)OC)=CC=1C[C@]1(C)[C@@H](C)CC[C@]2(C)C(=C)CCC[C@@H]12)O

Computed Properties

  • Exact Mass: 372.23016
  • Monoisotopic Mass: 372.23
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 4
  • Complexity: 587
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 66.8A^2
  • XLogP3: 6.1

Experimental Properties

  • PSA: 66.76

Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester Related Literature

Related Categories

104900-68-7 (Benzoic acid,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4,5-dihydroxy-,methyl ester) Related Products

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