(3E)-3-{2-[(1R,2S,4aS,8aS)-2-(chloromethyl)-2-hydroxy-5,5,8a-trimethyl-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one

• ChemBase ID: 304938
• Molecular Formular: C20H31ClO3
• Molecular Mass: 354.91134
• Monoisotopic Mass: 354.19617253
• SMILES: C1CC([C@H]2[C@](C1)([C@H]([C@@](CC2)(CCl)O)C/C=C/1\CCOC1=O)C)(C)C
• Canonical SMILES: ClC[C@]1(O)CC[C@@H]2[C@]([C@H]1C/C=C/1\CCOC1=O)(C)CCCC2(C)C
• InChI: InChI=1S/C20H31ClO3/c1-18(2)9-4-10-19(3)15(18)7-11-20(23,13-21)16(19)6-5-14-8-12-24-17(14)22/h5,15-16,23H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1
• InChIKey: VCPWVZOISILGGJ-SDIIOJARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(1R,2S,4aS,8aS)-2-(chloromethyl)-2-hydroxy-5,5,8a-trimethyl-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one
• IUPAC Traditional name: (3E)-3-{2-[(1R,2S,4aS,8aS)-2-(chloromethyl)-2-hydroxy-5,5,8a-trimethyl-hexahydro-1H-naphthalen-1-yl]ethylidene}oxolan-2-one
• Synonyms: NPD-N; 8-Hydroxy-17-chloro-12-labden-16,15-olide

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Molar Refractivity: 96.9321 cm^3
• Polarizability: 38.347366 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.780236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4330206
• LogD (pH = 7.4): 4.43302
• Log P: 4.4330206

PROPERTIES

Physical Property

• Apperance: Powder