(4R)-4-[(1S,2S,10R,11R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxolan-2-one

• ChemBase ID: 126426
• Molecular Formular: C23H36O2
• Molecular Mass: 344.53074
• Monoisotopic Mass: 344.27153039
• SMILES: O=C1OC[C@@H]([C@@H]2[C@@]3([C@@H]([C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC3)CC2)C)C1
• Canonical SMILES: O=C1OC[C@H](C1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2
• InChI: InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1
• InChIKey: AQARKTASOBROAE-OCYOQFCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,10R,11R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxolan-2-one
• IUPAC Traditional name: cardanolide
• Synonyms: Cardanolide

Database IDs

• CAS Number: 4427-84-3
• PubChem SID: 162220760
• PubChem CID: 114951
• CHEBI ID: 35543
• Chemspider ID: 102889
• Wikipedia Title: Cardanolide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2699666
• LogD (pH = 7.4): 5.2699666
• Log P: 5.2699666
• Molar Refractivity: 99.7703 cm^3
• Polarizability: 40.215042 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false