(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalene-1,2,3-triol

• ChemBase ID: 305751
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: C1CC([C@H]2[C@](C1)([C@H]([C@@]([C@H]([C@@H]2O)O)(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](O)[C@@H]([C@@H]2[C@]1(C)CCCC2(C)C)O)/C
• InChI: InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9+/t14-,15-,16+,17+,19-,20+/m1/s1
• InChIKey: JEZOMVOAWYLQAJ-SKDBMBEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalene-1,2,3-triol
• IUPAC Traditional name: (1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalene-1,2,3-triol
• Synonyms: 6α-Hydroxynidorellol

Database IDs

• CAS Number: 70387-38-1

CALCULATED PROPERTIES

• Acid pKa: 12.924786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0966787
• LogD (pH = 7.4): 3.0966775
• Log P: 3.0966787
• Molar Refractivity: 94.8738 cm^3
• Polarizability: 37.484695 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder