7,11-dimethyl-6-(6-methylheptan-2-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-1(18)-en-14-yl benzoate

• ChemBase ID: 85828
• Molecular Formular: C34H48O3
• Molecular Mass: 504.74312
• Monoisotopic Mass: 504.3603454
• SMILES: O1C23C1CC(C2(CCC1C3=CCC2C1(CCC(C2)OC(=O)c1ccccc1)C)C)C(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(C1CC2C3(C1(C)CCC1C3=CCC3C1(C)CCC(C3)OC(=O)c1ccccc1)O2)C)C
• InChI: InChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)29-21-30-34(37-30)28-15-14-25-20-26(36-31(35)24-12-7-6-8-13-24)16-18-32(25,4)27(28)17-19-33(29,34)5/h6-8,12-13,15,22-23,25-27,29-30H,9-11,14,16-21H2,1-5H3
• InChIKey: CILRIFLDZZZEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-dimethyl-6-(6-methylheptan-2-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-1(18)-en-14-yl benzoate
• IUPAC Traditional name: 7,11-dimethyl-6-(6-methylheptan-2-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-1(18)-en-14-yl benzoate
• Synonyms: 1-(1,5-dimethylhexyl)-9a,11a-dimethyl-1,2,2a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-7-yl benzoate

Database IDs

• CAS Number: 62324-19-0
• MDL Number: MFCD00276601
• PubChem SID: 162072944
• PubChem CID: 320202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.691597
• LogD (pH = 7.4): 8.691597
• Log P: 8.691597
• Molar Refractivity: 149.664 cm^3
• Polarizability: 59.460846 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false