(4R,8R,9S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carbonitrile

• ChemBase ID: 185777
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)C[C@H]1OC(O2)(C)C)C)C#N
• Canonical SMILES: N#C[C@@]12OC(O[C@@H]1CC1[C@]2(C)CCC2C1CCC1=CC(=O)CC[C@]21C)(C)C
• InChI: InChI=1S/C23H31NO3/c1-20(2)26-19-12-18-16-6-5-14-11-15(25)7-9-21(14,3)17(16)8-10-22(18,4)23(19,13-24)27-20/h11,16-19H,5-10,12H2,1-4H3/t16?,17?,18?,19-,21+,22+,23-/m1/s1
• InChIKey: JQXOTYALWMLXAU-ROKHRGIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,9S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-ene-8-carbonitrile
• IUPAC Traditional name: (4R,8R,9S,13R)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-ene-8-carbonitrile

Database IDs

• PubChem SID: 164241687
• PubChem CID: 16396383

CALCULATED PROPERTIES

• Acid pKa: 19.085226
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7570236
• LogD (pH = 7.4): 3.7570236
• Log P: 3.7570236
• Molar Refractivity: 103.102 cm^3
• Polarizability: 40.507202 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds