(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid

C14H15F3O7 — CID 163519328

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H15F3O7/c1-5-4-6(14(15,16)17)2-3-7(5)23-13-10(20)8(18)9(19)11(24-13)12(21)22/h2-4,8-11,13,18-20H,1H3,(H,21,22)/t8-,9-,10+,11-,13+/m0/s1
InChIKeyDJKBUOAGPKMPOJ-XPORZQOISA-N
MW352.26 g/mol
LogP0.28
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 163519328) has the molecular formula C14H15F3O7 and a molecular weight of 352.26 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID163519328
Molecular FormulaC14H15F3O7
Molecular Weight352.26 g/mol
Exact Mass352.08
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H15F3O7/c1-5-4-6(14(15,16)17)2-3-7(5)23-13-10(20)8(18)9(19)11(24-13)12(21)22/h2-4,8-11,13,18-20H,1H3,(H,21,22)/t8-,9-,10+,11-,13+/m0/s1
InChIKeyDJKBUOAGPKMPOJ-XPORZQOISA-N
XLogP0.28
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-[4-(4-azidobutanoylamino)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159412807
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71752714
(2S,3S,4S,5R)-6-[2-amino-5-nitro-4-(trifluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 68814317
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]oxane-2-carboxylic acid
CID 46781079
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
6-(3,4-dimethoxybenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163073802
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139024958

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid (CID 163519328) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid is Cc1cc(C(F)(F)F)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is DJKBUOAGPKMPOJ-XPORZQOISA-N. The full InChI is InChI=1S/C14H15F3O7/c1-5-4-6(14(15,16)17)2-3-7(5)23-13-10(20)8(18)9(19)11(24-13)12(21)22/h2-4,8-11,13,18-20H,1H3,(H,21,22)/t8-,9-,10+,11-,13+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 352.26 g/mol, XLogP of 0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 163519328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).