(1S,3S,4S,6R)-4-methanesulfonyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 185424
• Molecular Formular: C11H20O3S
• Molecular Mass: 232.3397
• Monoisotopic Mass: 232.1133155
• SMILES: [C@@H]12[C@@H](C1(C)C)C[C@@]([C@H](S(=O)(=O)C)C2)(O)C
• Canonical SMILES: C[C@]1(O)C[C@H]2[C@@H](C[C@H]1S(=O)(=O)C)C2(C)C
• InChI: InChI=1S/C11H20O3S/c1-10(2)7-5-9(15(4,13)14)11(3,12)6-8(7)10/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+,11+/m1/s1
• InChIKey: PAYUMQHPEMERDW-HJGDQZAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4S,6R)-4-methanesulfonyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
• IUPAC Traditional name: (1S,3S,4S,6R)-4-methanesulfonyl-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

Database IDs

• PubChem SID: 164241334
• PubChem CID: 11873043

CALCULATED PROPERTIES

• Acid pKa: 14.003269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26116014
• LogD (pH = 7.4): 0.26116002
• Log P: 0.26116014
• Molar Refractivity: 58.8918 cm^3
• Polarizability: 24.351377 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds