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

• ChemBase ID: 119401
• Molecular Formular: C20H36O5
• Molecular Mass: 356.49684
• Monoisotopic Mass: 356.25627425
• SMILES: [C@]12([C@]3(O[C@@](CC3)(CCO)CO)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C
• Canonical SMILES: OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O
• InChI: InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19+,20-/m1/s1
• InChIKey: XYPPDQHBNJURHU-RHFXQVJCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107570
• PubChem CID: 6708719

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.81253856
• Log P: 0.8125387
• Molar Refractivity: 96.0707 cm^3
• Polarizability: 38.571198 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.110689
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.8125387

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds