2-[(4aS,5'S,6aS,7R,8R,10bR)-5'-(hydroxymethyl)-3,3,6a,8,10b-pentamethyl-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-yl]ethan-1-ol

• ChemBase ID: 118939
• Molecular Formular: C23H40O5
• Molecular Mass: 396.5607
• Monoisotopic Mass: 396.28757438
• SMILES: [C@]12([C@]3(O[C@@](CC3)(CCO)CO)[C@@H](CCC1[C@]1([C@@H](OC(OC1)(C)C)CC2)C)C)C
• Canonical SMILES: OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@H]2[C@@]1(C)COC(O2)(C)C
• InChI: InChI=1S/C23H40O5/c1-16-6-7-17-20(4)15-26-19(2,3)27-18(20)8-9-21(17,5)23(16)11-10-22(14-25,28-23)12-13-24/h16-18,24-25H,6-15H2,1-5H3/t16-,17?,18+,20+,21+,22+,23-/m1/s1
• InChIKey: VKCTYACKTCTDRG-TXCUCECXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,5'S,6aS,7R,8R,10bR)-5'-(hydroxymethyl)-3,3,6a,8,10b-pentamethyl-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(4aS,5'S,6aS,7R,8R,10bR)-5'-(hydroxymethyl)-3,3,6a,8,10b-pentamethyl-octahydrospiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-yl]ethanol
• Synonyms: 2-((2R,4a'S,5S,6a'S,8'R,10b'R)-5-(hydroxymethyl)-3',3',6a',8',10b'-pentamethyldodecahydro-3H-spiro[furan-2,7'-naphtho[2,1-d][1,3]dioxin]-5-yl)ethanol

Database IDs

• PubChem SID: 162107759
• PubChem CID: 16394477

CALCULATED PROPERTIES

• Acid pKa: 14.348499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5149634
• LogD (pH = 7.4): 2.5149632
• Log P: 2.5149634
• Molar Refractivity: 108.2777 cm^3
• Polarizability: 43.502953 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds