(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

C15H16F4O4 — CID 172526801

IUPAC(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCc1c(F)ccc([C@H]2C(C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)c1O
InChIInChI=1S/C15H16F4O4/c1-6-9(16)5-4-8(11(6)20)10-7(2)14(3,15(17,18)19)23-12(10)13(21)22/h4-5,7,10,12,20H,1-3H3,(H,21,22)/t7-,10-,12?,14+/m0/s1
InChIKeyNAVCGTUQRITWTI-LMTYSKPTSA-N
MW336.28 g/mol
LogP3.36
Rot. Bonds2

About (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 172526801) has the molecular formula C15H16F4O4 and a molecular weight of 336.28 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID172526801
Molecular FormulaC15H16F4O4
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCc1c(F)ccc([C@H]2C(C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)c1O
InChIInChI=1S/C15H16F4O4/c1-6-9(16)5-4-8(11(6)20)10-7(2)14(3,15(17,18)19)23-12(10)13(21)22/h4-5,7,10,12,20H,1-3H3,(H,21,22)/t7-,10-,12?,14+/m0/s1
InChIKeyNAVCGTUQRITWTI-LMTYSKPTSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159084
(2R,3S,4S,5R)-3-[2-[deuterio(difluoro)methoxy]-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 178075896
(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
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
(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-(3,4-difluoro-5-methylthiophen-2-yl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 176905075
methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175542270
methyl (2S,3S,4S,5R)-3-(5-chloro-3,4-difluoro-2-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 159086042
benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156750332
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
4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169047082
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539928

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 172526801) is (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is Cc1c(F)ccc([C@H]2C(C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)c1O.
What is the InChIKey of (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is NAVCGTUQRITWTI-LMTYSKPTSA-N. The full InChI is InChI=1S/C15H16F4O4/c1-6-9(16)5-4-8(11(6)20)10-7(2)14(3,15(17,18)19)23-12(10)13(21)22/h4-5,7,10,12,20H,1-3H3,(H,21,22)/t7-,10-,12?,14+/m0/s1.
What are the key properties of (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 336.28 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 172526801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).