sodium 2-[(1R,2R,4'R,5R,6S,8aS)-6-hydroxy-4',5-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-4'-yl]acetate trihydrate

• ChemBase ID: 212821
• Molecular Formular: C20H39NaO9
• Molecular Mass: 446.50803
• Monoisotopic Mass: 446.24917711
• SMILES: [C@]12([C@]3(OC[C@](C3)(CC(=O)[O-])CO)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C.[Na+].O.O.O
• Canonical SMILES: OC[C@]1(CO[C@]2(C1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O)CC(=O)[O-].O.O.O.[Na+]
• InChI: InChI=1S/C20H34O6.Na.3H2O/c1-13-4-5-14-17(2,10-21)15(23)6-7-18(14,3)20(13)9-19(11-22,12-26-20)8-16(24)25;;;;/h13-15,21-23H,4-12H2,1-3H3,(H,24,25);;3*1H2/q;+1;;;/p-1/t13-,14?,15+,17+,18+,19+,20-;;;;/m1..../s1
• InChIKey: KRCLYCJSYLQRBD-BQHWLFJBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(1R,2R,4'R,5R,6S,8aS)-6-hydroxy-4',5-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-4'-yl]acetate trihydrate
• IUPAC Traditional name: sodium 2-[(1R,2R,4'R,5R,6S,8aS)-6-hydroxy-4',5-bis(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-4'-yl]acetate trihydrate

Database IDs

• PubChem SID: 164268731
• PubChem CID: 52994174

CALCULATED PROPERTIES

• Acid pKa: 4.491103
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.31240356
• LogD (pH = 7.4): -2.080385
• Log P: 0.7357766
• Molar Refractivity: 106.8088 cm^3
• Polarizability: 38.39089 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+, 3 H2O
• Classification: Derivatives & analogs of Natural Compounds