(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 182955
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: [C@@H]12[C@@](C(=O)C=C(C[C@@H]2OC(=O)/C(=C/C)/C)C)(CC[C@]1(C(C)C)O)C
• Canonical SMILES: C/C=C(/C(=O)O[C@H]1CC(=CC(=O)[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)C)\C
• InChI: InChI=1S/C20H30O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h7,11-12,15,17,23H,8-10H2,1-6H3/b14-7+/t15-,17+,19+,20+/m0/s1
• InChIKey: YMWBTMBPEHUMBA-FAKHFBMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (3R,3aS,4S,8aS)-3-hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-2,3a,4,5-tetrahydro-1H-azulen-4-yl (2E)-2-methylbut-2-enoate

Database IDs

• PubChem SID: 164238865
• PubChem CID: 11872435

CALCULATED PROPERTIES

• Acid pKa: 14.251298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.267893
• LogD (pH = 7.4): 4.2678924
• Log P: 4.267893
• Molar Refractivity: 95.2734 cm^3
• Polarizability: 37.08215 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds