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

• ChemBase ID: 182364
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: C12([C@H](C3C(Oc4c(C3OC1)cccc4)(CC2C)C)C)COC(=O)NCCC
• Canonical SMILES: CCCNC(=O)OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C22H31NO4/c1-5-10-23-20(24)26-13-22-12-25-19-16-8-6-7-9-17(16)27-21(4,11-14(22)2)18(19)15(22)3/h6-9,14-15,18-19H,5,10-13H2,1-4H3,(H,23,24)
• InChIKey: GXXFHMDMWMPTFR-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-propylcarbamate
• 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-propylcarbamate

Database IDs

• PubChem SID: 164238274
• PubChem CID: 16395429

CALCULATED PROPERTIES

• Acid pKa: 15.6127615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.648119
• LogD (pH = 7.4): 3.648119
• Log P: 3.648119
• Molar Refractivity: 102.8576 cm^3
• Polarizability: 40.873596 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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