(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

C13H13F5O3S — CID 176905075

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCc1sc([C@@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)c(F)c1F
InChIInChI=1S/C13H13F5O3S/c1-4-6(10-8(15)7(14)5(2)22-10)9(11(19)20)21-12(4,3)13(16,17)18/h4,6,9H,1-3H3,(H,19,20)/t4-,6-,9+,12+/m0/s1
InChIKeyMRHAFDVUYAZXKG-WTWHUGEYSA-N
MW344.30 g/mol
LogP3.86
Rot. Bonds2

About (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 176905075) has the molecular formula C13H13F5O3S and a molecular weight of 344.30 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID176905075
Molecular FormulaC13H13F5O3S
Molecular Weight344.30 g/mol
Exact Mass344.05
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCc1sc([C@@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)c(F)c1F
InChIInChI=1S/C13H13F5O3S/c1-4-6(10-8(15)7(14)5(2)22-10)9(11(19)20)21-12(4,3)13(16,17)18/h4,6,9H,1-3H3,(H,19,20)/t4-,6-,9+,12+/m0/s1
InChIKeyMRHAFDVUYAZXKG-WTWHUGEYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 172526801
(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159084
3-[3,4-difluoro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175806331
(2R,3S,4S,5R)-3-[2-[deuterio(difluoro)methoxy]-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 178075896
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 159086042
(2R,3S,4S,5R)-3-[2-[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 171478534
(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159691
benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156750332
ethyl 3-(4-methoxythiophen-3-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 176914537
methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175542270
methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175556550

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 176905075) is (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is Cc1sc([C@@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)c(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is MRHAFDVUYAZXKG-WTWHUGEYSA-N. The full InChI is InChI=1S/C13H13F5O3S/c1-4-6(10-8(15)7(14)5(2)22-10)9(11(19)20)21-12(4,3)13(16,17)18/h4,6,9H,1-3H3,(H,19,20)/t4-,6-,9+,12+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
(2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 344.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 176905075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).