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

• ChemBase ID: 189079
• Molecular Formular: C19H18F4O7S
• Molecular Mass: 466.4006328
• Monoisotopic Mass: 466.0709368
• SMILES: C12(SC(C(c3c(O2)c(c2c(c3OC)cco2)OC)(C1)O)C(=O)OCC)C(C(F)F)(F)F
• Canonical SMILES: CCOC(=O)C1SC2(CC1(O)c1c(O2)c(OC)c2c(c1OC)cco2)C(C(F)F)(F)F
• InChI: InChI=1S/C19H18F4O7S/c1-4-28-15(24)14-17(25)7-18(31-14,19(22,23)16(20)21)30-12-9(17)10(26-2)8-5-6-29-11(8)13(12)27-3/h5-6,14,16,25H,4,7H2,1-3H3
• InChIKey: HSTSJRSSHFKGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-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 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-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: 164244989
• PubChem CID: 2919307

CALCULATED PROPERTIES

• Acid pKa: 12.5693655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1519866
• LogD (pH = 7.4): 3.1519835
• Log P: 3.1519866
• Molar Refractivity: 97.8173 cm^3
• Polarizability: 39.32307 Å^3
• Polar Surface Area: 87.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds