(1S,3S,4S,6R)-3,7,7-trimethyl-4-(prop-2-en-1-ylsulfanyl)bicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 187005
• Molecular Formular: C13H22OS
• Molecular Mass: 226.37818
• Monoisotopic Mass: 226.13913632
• SMILES: [C@H]12[C@H](C1(C)C)C[C@@H]([C@](C2)(O)C)SCC=C
• Canonical SMILES: C=CCS[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C
• InChI: InChI=1S/C13H22OS/c1-5-6-15-11-7-9-10(12(9,2)3)8-13(11,4)14/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10+,11+,13-/m1/s1
• InChIKey: HRJJJYMWPUTSAB-MPPDQPJWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242915
• PubChem CID: 11873429

CALCULATED PROPERTIES

• Acid pKa: 14.453993
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.823295
• LogD (pH = 7.4): 2.823295
• Log P: 2.823295
• Molar Refractivity: 67.0106 cm^3
• Polarizability: 26.666922 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds