(1R,3R,5S,7R)-4,4,7-trimethyl-8-oxa-11-thiatricyclo[5.4.0.03,5]undecan-9-one

• ChemBase ID: 186161
• Molecular Formular: C12H18O2S
• Molecular Mass: 226.33512
• Monoisotopic Mass: 226.10275082
• SMILES: [C@H]12[C@H](C1(C)C)C[C@@H]1[C@@](C2)(OC(=O)CS1)C
• Canonical SMILES: O=C1CS[C@H]2[C@@](O1)(C)C[C@H]1[C@@H](C2)C1(C)C
• InChI: InChI=1S/C12H18O2S/c1-11(2)7-4-9-12(3,5-8(7)11)14-10(13)6-15-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-,12-/m1/s1
• InChIKey: YOBUCQAMBRSDSP-JXVAYASWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S,7R)-4,4,7-trimethyl-8-oxa-11-thiatricyclo[5.4.0.0^3,^5]undecan-9-one
• IUPAC Traditional name: (1R,3R,5S,7R)-4,4,7-trimethyl-8-oxa-11-thiatricyclo[5.4.0.0^3,^5]undecan-9-one

Database IDs

• PubChem SID: 164242071
• PubChem CID: 929282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.026944
• LogD (pH = 7.4): 2.026944
• Log P: 2.026944
• Molar Refractivity: 60.5387 cm^3
• Polarizability: 24.48065 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds