(2E)-5-[(1S,4aR,5S,8aR)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl acetate

• ChemBase ID: 304411
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/COC(=O)C)/C)C)(COC(=O)C)C
• Canonical SMILES: C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)C
• InChI: InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3/b17-12+/t21-,22-,23+,24+/m0/s1
• InChIKey: LBHXIQMBWNFUCB-AOYOYUNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-[(1S,4aR,5S,8aR)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-5-[(1S,4aR,5S,8aR)-5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl acetate
• Synonyms: NPD; Agathadiol diacetate

Database IDs

• CAS Number: 24022-13-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7607903
• LogD (pH = 7.4): 4.7607903
• Log P: 4.7607903
• Molar Refractivity: 112.1315 cm^3
• Polarizability: 44.520195 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil