(1S,3S,4S,6R)-4-{[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl]sulfanyl}-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 185409
• Molecular Formular: C20H34O2S
• Molecular Mass: 338.54776
• Monoisotopic Mass: 338.22795133
• SMILES: [C@H]12[C@H](C1(C)C)C[C@H]([C@](C2)(O)C)S[C@H]1C[C@@H]2[C@@H](C2(C)C)C[C@@]1(O)C
• Canonical SMILES: C[C@]1(O)C[C@H]2[C@@H](C[C@H]1S[C@H]1C[C@@H]3[C@H](C[C@]1(C)O)C3(C)C)C2(C)C
• InChI: InChI=1S/C20H34O2S/c1-17(2)11-7-15(19(5,21)9-13(11)17)23-16-8-12-14(18(12,3)4)10-20(16,6)22/h11-16,21-22H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,19+,20+/m1/s1
• InChIKey: VTOLOYGWYKBTJJ-CILRADMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4S,6R)-4-{[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl]sulfanyl}-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
• IUPAC Traditional name: (1S,3S,4S,6R)-4-{[(1R,3S,4S,6S)-4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl]sulfanyl}-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol

Database IDs

• PubChem SID: 164241319
• PubChem CID: 14705263

CALCULATED PROPERTIES

• Acid pKa: 14.151391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.168067
• LogD (pH = 7.4): 3.168067
• Log P: 3.168067
• Molar Refractivity: 96.7057 cm^3
• Polarizability: 38.95447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds