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

• ChemBase ID: 180894
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• 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/C25H35NO4/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/h7-8,11-12,16-18,21-22H,4-6,9-10,13-15H2,1-3H3,(H,26,27)
• InChIKey: HTEHTVFZNJDZHV-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-cyclohexylcarbamate
• 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-cyclohexylcarbamate

Database IDs

• PubChem SID: 164236804
• PubChem CID: 16395076

CALCULATED PROPERTIES

• Acid pKa: 14.971661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.568059
• LogD (pH = 7.4): 4.568059
• Log P: 4.568059
• Molar Refractivity: 114.5992 cm^3
• Polarizability: 45.667507 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds