(3aS,4S,5R,5aS,9aS,9bR)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydro-2H-naphtho[1,2-d][1,3]dioxol-4-ol

• ChemBase ID: 305762
• Molecular Formular: C23H38O3
• Molecular Mass: 362.54602
• Monoisotopic Mass: 362.28209508
• SMILES: C1CC([C@H]2[C@](C1)([C@H]([C@@]([C@@H]1[C@@H]2OC(O1)(C)C)(O)C)C/C=C(/C=C)\C)C)(C)C
• Canonical SMILES: C=C/C(=C/C[C@H]1[C@](C)(O)[C@H]2OC(O[C@@H]2[C@@H]2[C@]1(C)CCCC2(C)C)(C)C)/C
• InChI: InChI=1S/C23H38O3/c1-9-15(2)11-12-16-22(7)14-10-13-20(3,4)18(22)17-19(23(16,8)24)26-21(5,6)25-17/h9,11,16-19,24H,1,10,12-14H2,2-8H3/b15-11+/t16-,17-,18+,19+,22-,23+/m1/s1
• InChIKey: UKAWDTYXZVAWRD-QUZQHUMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,5R,5aS,9aS,9bR)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydro-2H-naphtho[1,2-d][1,3]dioxol-4-ol
• IUPAC Traditional name: (3aS,4S,5R,5aS,9aS,9bR)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dien-1-yl]-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol
• Synonyms: 6α,7β-Isopropylidenedioxy-abienol

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.7991033
• Log P: 4.7991033
• Molar Refractivity: 107.0808 cm^3
• Polarizability: 42.430473 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.716904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7991033

PROPERTIES

Physical Property

• Apperance: Powder