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

C12H14O9 — CID 163173750

IUPAC6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O
InChIInChI=1S/C12H14O9/c13-4-1-5(14)3-6(2-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)
InChIKeyWKLTZESWXSHMHG-UHFFFAOYSA-N
MW302.24 g/mol
LogP-1.63
Rot. Bonds3

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

6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163173750) has the molecular formula C12H14O9 and a molecular weight of 302.24 g/mol. Its IUPAC name is 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163173750
Molecular FormulaC12H14O9
Molecular Weight302.24 g/mol
Exact Mass302.06
IUPAC Name6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O
InChIInChI=1S/C12H14O9/c13-4-1-5(14)3-6(2-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)
InChIKeyWKLTZESWXSHMHG-UHFFFAOYSA-N
XLogP-1.63
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.24
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-nonadecylphenoxy)oxane-2-carboxylic acid
CID 156960848
(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
3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
CID 74603287
(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163322173
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
CID 126968732
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163173750) is 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O.
What is the InChIKey of 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is WKLTZESWXSHMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O9/c13-4-1-5(14)3-6(2-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19).
What are the key properties of 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 302.24 g/mol, XLogP of -1.63, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163173750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).