(1R,2R,5R,5'S,6S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-ol

• ChemBase ID: 118978
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: [C@]12([C@]3(O[C@@]4(CC3)CCOC4)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C
• Canonical SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2(C1CC[C@H]([C@@]12CC[C@]2(O1)CCOC2)C)C
• InChI: InChI=1S/C20H34O4/c1-14-4-5-15-17(2,12-21)16(22)6-7-18(15,3)20(14)9-8-19(24-20)10-11-23-13-19/h14-16,21-22H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19+,20-/m1/s1
• InChIKey: UMRJYIFXXDLEKW-RHFXQVJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,5'S,6S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-ol
• IUPAC Traditional name: (1R,2R,5R,5'S,6S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-ol
• Synonyms: (1R,2R,5R,5'S,6S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-6-ol

Database IDs

• PubChem SID: 162107224
• PubChem CID: 16394481

CALCULATED PROPERTIES

• Acid pKa: 14.485736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9742422
• LogD (pH = 7.4): 1.9742422
• Log P: 1.9742422
• Molar Refractivity: 92.5606 cm^3
• Polarizability: 37.280785 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds