(1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-(propan-2-yl)-decahydroazulen-5-yl (2E)-2-methylbut-2-enoate

• ChemBase ID: 206735
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: [C@@]12([C@@](C[C@@H](OC(=O)/C(=C/C)/C)[C@@](CC2)(O)C)(CC[C@@H]1C(C)C)C)O
• Canonical SMILES: C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)CC[C@@H]([C@]2(CC[C@@]1(C)O)O)C(C)C)\C
• InChI: InChI=1S/C20H34O4/c1-7-14(4)17(21)24-16-12-18(5)9-8-15(13(2)3)20(18,23)11-10-19(16,6)22/h7,13,15-16,22-23H,8-12H2,1-6H3/b14-7+/t15-,16-,18-,19-,20+/m1/s1
• InChIKey: SARMJLPHTLNPQI-DWFBDHIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-(propan-2-yl)-decahydroazulen-5-yl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: (1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-1-isopropyl-3a,6-dimethyl-hexahydro-1H-azulen-5-yl (2E)-2-methylbut-2-enoate

Database IDs

• PubChem SID: 164262645
• PubChem CID: 7092793

CALCULATED PROPERTIES

• Acid pKa: 13.793883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9360614
• LogD (pH = 7.4): 3.9360611
• Log P: 3.9360614
• Molar Refractivity: 95.2264 cm^3
• Polarizability: 37.87048 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds