5-[(1R,2R,4aS,8aS)-2-(acetyloxy)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl acetate

• ChemBase ID: 207610
• Molecular Formular: C24H40O4
• Molecular Mass: 392.572
• Monoisotopic Mass: 392.29265976
• SMILES: [C@]12([C@H]([C@](OC(=O)C)(CC[C@H]1C(CCC2)(C)C)C)CCC(OC(=O)C)(C=C)C)C
• Canonical SMILES: C=CC(OC(=O)C)(CC[C@H]1[C@@](C)(CC[C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)C
• InChI: InChI=1S/C24H40O4/c1-9-22(6,27-17(2)25)15-11-20-23(7)14-10-13-21(4,5)19(23)12-16-24(20,8)28-18(3)26/h9,19-20H,1,10-16H2,2-8H3/t19-,20+,22?,23-,24+/m0/s1
• InChIKey: JRCDNYSMCYLMMV-DFYWIZEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,4aS,8aS)-2-(acetyloxy)-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl acetate
• IUPAC Traditional name: 5-[(1R,2R,4aS,8aS)-2-(acetyloxy)-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl acetate

Database IDs

• PubChem SID: 164263520
• PubChem CID: 16401882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.219109
• LogD (pH = 7.4): 5.219109
• Log P: 5.219109
• Molar Refractivity: 111.2859 cm^3
• Polarizability: 44.76109 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds