(1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol

• ChemBase ID: 130118
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: O1[C@@H](OC)[C@@H]2[C@@]3(O[C@@H]1[C@@H]([C@H]2C[C@@H]3O)C)CN1CCCCC1
• Canonical SMILES: CO[C@@H]1O[C@@H]2O[C@]3([C@@H]1[C@@H]([C@H]2C)C[C@@H]3O)CN1CCCCC1
• InChI: InChI=1S/C16H27NO4/c1-10-11-8-12(18)16(9-17-6-4-3-5-7-17)13(11)15(19-2)20-14(10)21-16/h10-15,18H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-/m1/s1
• InChIKey: KZSHXABWNBVUTK-GBIHRFPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.0^3,^7]decan-4-ol
• IUPAC Traditional name: (1R,3R,4S,6R,7S,8R,10R)-8-methoxy-10-methyl-3-(piperidin-1-ylmethyl)-2,9-dioxatricyclo[4.3.1.0^3,^7]decan-4-ol
• Synonyms: Valperinol

Database IDs

• CAS Number: 64860-67-9
• PubChem SID: 162224403
• PubChem CID: 68849
• Chemspider ID: 62082
• Wikipedia Title: Valperinol

CALCULATED PROPERTIES

• Acid pKa: 13.9206705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8003273
• LogD (pH = 7.4): -0.21845391
• Log P: 1.4126402
• Molar Refractivity: 77.5773 cm^3
• Polarizability: 31.534153 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated