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

• ChemBase ID: 119790
• Molecular Formular: C20H39NaO9
• Molecular Mass: 446.50803
• Monoisotopic Mass: 446.24917711
• SMILES: [C@]12([C@]3(O[C@](CC(=O)[O-])(CC3)CO)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C.[Na+].O.O.O
• Canonical SMILES: OC[C@]1(CC[C@@]2(O1)[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(2,11-21)15(23)6-7-18(14,3)20(13)9-8-19(12-22,26-20)10-16(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: NZFGMQRBPRDKFL-BQHWLFJBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(1R,2R,5R,5'S,6S,8aS)-6-hydroxy-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate trihydrate
• IUPAC Traditional name: sodium 2-[(1R,2R,5R,5'S,6S,8aS)-6-hydroxy-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate trihydrate
• Synonyms: sodium 2-((1'R,2'R,5S,5'R,6'S,8a'S)-6'-hydroxy-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5-yl)acetate trihydrate

Database IDs

• PubChem SID: 162107915
• PubChem CID: 51051797

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 0.08107335
• LogD (pH = 7.4): -1.6834537
• Log P: 1.1576769
• Molar Refractivity: 106.5341 cm^3
• Polarizability: 38.39089 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4598866
• H Acceptors: 6

PROPERTIES

Product Information

• Salt Data: 3 H2O, Na+; Na+, 3 H2O
• Classification: Rare Derivatives of Natural Compounds