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

• ChemBase ID: 192402
• Molecular Formular: C18H18F2O7S
• Molecular Mass: 416.3931264
• Monoisotopic Mass: 416.07413036
• SMILES: C12(SC(C(c3c(O2)c(c2c(c3OC)cco2)OC)(C1)O)C(=O)OCC)C(F)F
• Canonical SMILES: CCOC(=O)C1SC2(CC1(O)c1c(O2)c(OC)c2c(c1OC)cco2)C(F)F
• InChI: InChI=1S/C18H18F2O7S/c1-4-25-15(21)14-17(22)7-18(28-14,16(19)20)27-12-9(17)10(23-2)8-5-6-26-11(8)13(12)24-3/h5-6,14,16,22H,4,7H2,1-3H3
• InChIKey: UVSRNJPOKWRXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-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: ethyl 12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-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: 164248312
• PubChem CID: 3241180

CALCULATED PROPERTIES

• Acid pKa: 12.570809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4513438
• LogD (pH = 7.4): 2.451341
• Log P: 2.4513438
• Molar Refractivity: 93.1493 cm^3
• Polarizability: 37.80224 Å^3
• Polar Surface Area: 87.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds