[(1R,9R)-4-(2-hydroxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate

• ChemBase ID: 181508
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: [C@]12([C@H](C(C(OC2)c2c(O)cccc2)C(=CC1C)C)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccccc1O)C
• InChI: InChI=1S/C22H31NO4/c1-13(2)23-21(25)27-12-22-11-26-20(17-8-6-7-9-18(17)24)19(16(22)5)14(3)10-15(22)4/h6-10,13,15-16,19-20,24H,11-12H2,1-5H3,(H,23,25)/t15?,16-,19?,20?,22-/m1/s1
• InChIKey: DWTIHMGOTJWGAI-IRRRTRABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9R)-4-(2-hydroxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: [(1R,9R)-4-(2-hydroxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-isopropylcarbamate

Database IDs

• PubChem SID: 164237418
• PubChem CID: 16395219

CALCULATED PROPERTIES

• Acid pKa: 9.082121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8236122
• LogD (pH = 7.4): 3.8148444
• Log P: 3.8237252
• Molar Refractivity: 105.7211 cm^3
• Polarizability: 41.286236 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds