(1S,3S,4S,6R)-3,7,7-trimethyl-4-(propane-2-sulfonyl)bicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 186972
• Molecular Formular: C13H24O3S
• Molecular Mass: 260.39286
• Monoisotopic Mass: 260.14461563
• SMILES: [C@@H]12[C@@H](C1(C)C)C[C@@]([C@H](S(=O)(=O)C(C)C)C2)(O)C
• Canonical SMILES: CC(S(=O)(=O)[C@@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C)C
• InChI: InChI=1S/C13H24O3S/c1-8(2)17(15,16)11-6-9-10(12(9,3)4)7-13(11,5)14/h8-11,14H,6-7H2,1-5H3/t9-,10+,11+,13+/m1/s1
• InChIKey: RCUAHXKIVDXDGO-BLFANLJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4S,6R)-3,7,7-trimethyl-4-(propane-2-sulfonyl)bicyclo[4.1.0]heptan-3-ol
• IUPAC Traditional name: (1S,3S,4S,6R)-3,7,7-trimethyl-4-(propane-2-sulfonyl)bicyclo[4.1.0]heptan-3-ol

Database IDs

• PubChem SID: 164242882
• PubChem CID: 7077755

CALCULATED PROPERTIES

• Acid pKa: 14.002232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3389215
• LogD (pH = 7.4): 1.3389214
• Log P: 1.3389215
• Molar Refractivity: 67.8932 cm^3
• Polarizability: 28.021736 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds