ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate

C15H21F3O4S — CID 98140388

IUPACethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate
SMILESCCOC(=O)[C@H]1S[C@]2(C(F)(F)F)C[C@]1(O)C1(CCCCC1)CO2
InChIInChI=1S/C15H21F3O4S/c1-2-21-11(19)10-13(20)8-14(23-10,15(16,17)18)22-9-12(13)6-4-3-5-7-12/h10,20H,2-9H2,1H3/t10-,13-,14+/m1/s1
InChIKeyAEYUSEQDLCZTPL-HONMWMINSA-N
MW354.39 g/mol
LogP3.03
Rot. Bonds2

About ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate

ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate (PubChem CID 98140388) has the molecular formula C15H21F3O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate
PubChem CID98140388
Molecular FormulaC15H21F3O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Nameethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate
SMILESCCOC(=O)[C@H]1S[C@]2(C(F)(F)F)C[C@]1(O)C1(CCCCC1)CO2
InChIInChI=1S/C15H21F3O4S/c1-2-21-11(19)10-13(20)8-14(23-10,15(16,17)18)22-9-12(13)6-4-3-5-7-12/h10,20H,2-9H2,1H3/t10-,13-,14+/m1/s1
InChIKeyAEYUSEQDLCZTPL-HONMWMINSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate with MolForge

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Related Compounds

ethyl (2R,3S)-2-hydroxy-2-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
CID 11139839
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
ethyl (5R,7R)-4,8-dioxadispiro[4.1.47.35]tetradecane-13-carboxylate
CID 15833866
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 (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,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 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
ethyl 3-hydroxy-3-(trifluoromethyl)-2,3a,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 3762735
ethyl 1-oxaspiro[4.5]decane-7-carboxylate
CID 70215305
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
CID 101378578
ethyl 4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
CID 57337724
ethyl 1-oxa-4-azaspiro[4.4]nonane-3-carboxylate
CID 131538145

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate?
The IUPAC name of ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate (CID 98140388) is ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate.
What is the SMILES notation for ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate?
The canonical SMILES for ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate is CCOC(=O)[C@H]1S[C@]2(C(F)(F)F)C[C@]1(O)C1(CCCCC1)CO2.
What is the InChIKey of ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate?
The InChIKey is AEYUSEQDLCZTPL-HONMWMINSA-N. The full InChI is InChI=1S/C15H21F3O4S/c1-2-21-11(19)10-13(20)8-14(23-10,15(16,17)18)22-9-12(13)6-4-3-5-7-12/h10,20H,2-9H2,1H3/t10-,13-,14+/m1/s1.
What are the key properties of ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate?
ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S,6S)-5-hydroxy-1-(trifluoromethyl)spiro[2-oxa-7-thiabicyclo[3.2.1]octane-4,1'-cyclohexane]-6-carboxylate is sourced from PubChem (CID 98140388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).