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

C14H18O7 — CID 131831705

IUPAC6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)
InChIKeyVCVXAAYLLIDUGA-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.48
Rot. Bonds4

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

6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131831705) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131831705
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)
InChIKeyVCVXAAYLLIDUGA-UHFFFAOYSA-N
XLogP-0.48
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-(4-ethylphenoxy)-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,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
3,4,5-trihydroxy-6-[4-(propylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 121405401
(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)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(methylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 163452793
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102124055
3,4,5-trihydroxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxane-2-carboxylic acid
CID 163153902
(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171395142
(2S,3S,4S,5R,6S)-6-(3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162914982

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131831705) is 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1.
What is the InChIKey of 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VCVXAAYLLIDUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19).
What are the key properties of 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of -0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131831705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).