ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

C18H18F2O7S — CID 98125103

IUPACethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
SMILESCCOC(=O)[C@H]1S[C@]2(C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2
InChIInChI=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/t14-,17+,18+/m1/s1
InChIKeyUVSRNJPOKWRXBT-JLSDUUJJSA-N
MW416.40 g/mol
LogP3.06
Rot. Bonds5

About ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate

ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate (PubChem CID 98125103) has the molecular formula C18H18F2O7S and a molecular weight of 416.40 g/mol. Its IUPAC name is ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate.

Molecular Properties

Compound Nameethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
PubChem CID98125103
Molecular FormulaC18H18F2O7S
Molecular Weight416.40 g/mol
Exact Mass416.07
IUPAC Nameethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
SMILESCCOC(=O)[C@H]1S[C@]2(C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2
InChIInChI=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/t14-,17+,18+/m1/s1
InChIKeyUVSRNJPOKWRXBT-JLSDUUJJSA-N
XLogP3.06
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate with MolForge

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Related Compounds

ethyl (1S,12S,14S)-1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
CID 98064506
ethyl (1R,12R,14S)-1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
CID 6549485
ethyl (1R,12R,14R)-1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
CID 98187229
(4,9-dimethoxy-7-oxofuro[3,2-g]chromen-5-yl) ethyl carbonate
CID 10830529
(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one
CID 51651317
ethyl 2-fluoro-2-(3-hydroxy-2-methoxyphenyl)acetate
CID 105485266
4,9-dimethoxy-5-methyl-7-oxofuro[3,2-g]chromene-6-carbohydrazide
CID 44820371
ethyl 2-(5,7-difluoro-1-benzofuran-4-yl)-2-hydroxyacetate
CID 117393392
ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate
CID 118410426
ethyl 2,2-dimethyl-3-(5-methylfuran-2-yl)cyclopropane-1-carboxylate
CID 23272545
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate
CID 98140388

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate?
The IUPAC name of ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate (CID 98125103) is ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate.
What is the SMILES notation for ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate?
The canonical SMILES for ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate is CCOC(=O)[C@H]1S[C@]2(C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2.
What is the InChIKey of ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate?
The InChIKey is UVSRNJPOKWRXBT-JLSDUUJJSA-N. The full InChI is 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/t14-,17+,18+/m1/s1.
What are the key properties of ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate?
ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,12S,14S)-12-(difluoromethyl)-1-hydroxy-3,9-dimethoxy-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate is sourced from PubChem (CID 98125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).