(1R,2R,4aS,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: 128010
• Molecular Formular: C20H36O5
• Molecular Mass: 356.49684
• Monoisotopic Mass: 356.25627425
• SMILES: C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@H](C)[C@]12O[C@](CO)(CCO)CC1
• Canonical SMILES: OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)CC[C@@H]1[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-IPOQXWOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4aS,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: lagochilin
• Synonyms: Lagochilin

Database IDs

• CAS Number: 23554-81-6
• PubChem SID: 162222326
• PubChem CID: 7061097
• Wikipedia Title: Lagochilin

CALCULATED PROPERTIES

• Acid pKa: 14.110689
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.8125387
• 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

PROPERTIES

Physical Property

• Apperance: Light grey crystalline solid