[(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-phenylcarbamate

• ChemBase ID: 183861
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: C12([C@H](C3C(Oc4c(C3OC1)cccc4)(CC2C)C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27)
• InChIKey: UONFBIWUOHBYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl N-phenylcarbamate
• IUPAC Traditional name: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6-trien-12-yl]methyl N-phenylcarbamate

Database IDs

• PubChem SID: 164239771
• PubChem CID: 16395816

CALCULATED PROPERTIES

• Acid pKa: 13.043535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.786357
• LogD (pH = 7.4): 4.786356
• Log P: 4.786357
• Molar Refractivity: 115.1434 cm^3
• Polarizability: 44.925762 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds