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

C19H18F4O7S — CID 98064506

IUPACethyl (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
SMILESCCOC(=O)[C@H]1S[C@]2(C(F)(F)C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2
InChIInChI=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/t14-,17+,18+/m1/s1
InChIKeyHSTSJRSSHFKGQN-JLSDUUJJSA-N
MW466.41 g/mol
LogP3.70
Rot. Bonds6

About 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

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 (PubChem CID 98064506) has the molecular formula C19H18F4O7S and a molecular weight of 466.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID98064506
Molecular FormulaC19H18F4O7S
Molecular Weight466.41 g/mol
Exact Mass466.07
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1S[C@]2(C(F)(F)C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2
InChIInChI=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/t14-,17+,18+/m1/s1
InChIKeyHSTSJRSSHFKGQN-JLSDUUJJSA-N
XLogP3.70
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one
CID 1403146
ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate
CID 98140388
(4,9-dimethoxy-7-oxofuro[3,2-g]chromen-5-yl) ethyl carbonate
CID 10830529
ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate
CID 170267512
(7R)-7-hydroxy-4,9-dimethoxy-7-(trichloromethyl)-6H-furo[3,2-g]chromen-5-one
CID 51651317
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
diethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexane-1,3-dicarboxylate
CID 99720961
ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 18788368
ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
CID 11139839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1S[C@]2(C(F)(F)C(F)F)C[C@]1(O)c1c(c(OC)c3occc3c1OC)O2.
What is the InChIKey of 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?
The InChIKey is HSTSJRSSHFKGQN-JLSDUUJJSA-N. The full InChI is 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/t14-,17+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98064506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).