methyl 1-hydroxy-3,9-dimethoxy-12-(trifluoromethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate

• ChemBase ID: 190535
• Molecular Formular: C17H15F3O7S
• Molecular Mass: 420.3570096
• Monoisotopic Mass: 420.04905848
• SMILES: C12(SC(C(c3c(O2)c(c2c(c3OC)cco2)OC)(C1)O)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)C1SC2(CC1(O)c1c(O2)c(OC)c2c(c1OC)cco2)C(F)(F)F
• InChI: InChI=1S/C17H15F3O7S/c1-23-9-7-4-5-26-10(7)12(24-2)11-8(9)15(22)6-16(27-11,17(18,19)20)28-13(15)14(21)25-3/h4-5,13,22H,6H2,1-3H3
• InChIKey: MZXOFZWTZHTERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-hydroxy-3,9-dimethoxy-12-(trifluoromethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0^2,^1^0.0^4,^8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate
• IUPAC Traditional name: methyl 1-hydroxy-3,9-dimethoxy-12-(trifluoromethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0^2,^1^0.0^4,^8]pentadeca-2(10),3,5,8-tetraene-14-carboxylate

Database IDs

• PubChem SID: 164246445
• PubChem CID: 5096231

CALCULATED PROPERTIES

• Acid pKa: 12.561262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5832963
• LogD (pH = 7.4): 2.5832934
• Log P: 2.5832963
• Molar Refractivity: 89.2904 cm^3
• Polarizability: 35.852165 Å^3
• Polar Surface Area: 87.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds