6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H14O9 — CID 15768273

IUPAC6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)
InChIKeyJSCWDKKMLIQCMR-UHFFFAOYSA-N
MW314.25 g/mol
LogP-1.34
Rot. Bonds4

About 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 15768273) has the molecular formula C13H14O9 and a molecular weight of 314.25 g/mol. Its IUPAC name is 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID15768273
Molecular FormulaC13H14O9
Molecular Weight314.25 g/mol
Exact Mass314.06
IUPAC Name6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)
InChIKeyJSCWDKKMLIQCMR-UHFFFAOYSA-N
XLogP-1.34
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852
(3R,6S)-6-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139024958
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837

Frequently Asked Questions

What is the IUPAC name of 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 15768273) is 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JSCWDKKMLIQCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20).
What are the key properties of 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 314.25 g/mol, XLogP of -1.34, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 15768273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).