6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H16O9 — CID 171115072

IUPAC6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C14H16O9/c15-7-8(16)11(13(20)21)23-14(9(7)17)22-10(12(18)19)6-4-2-1-3-5-6/h1-5,7-11,14-17H,(H,18,19)(H,20,21)
InChIKeyHRUIEWNTPTVCCA-UHFFFAOYSA-N
MW328.27 g/mol
LogP-1.28
Rot. Bonds5

About 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115072) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115072
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Name6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C14H16O9/c15-7-8(16)11(13(20)21)23-14(9(7)17)22-10(12(18)19)6-4-2-1-3-5-6/h1-5,7-11,14-17H,(H,18,19)(H,20,21)
InChIKeyHRUIEWNTPTVCCA-UHFFFAOYSA-N
XLogP-1.28
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[carboxy(phenyl)methoxy]-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

Frequently Asked Questions

What is the IUPAC name of 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115072) is 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HRUIEWNTPTVCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O9/c15-7-8(16)11(13(20)21)23-14(9(7)17)22-10(12(18)19)6-4-2-1-3-5-6/h1-5,7-11,14-17H,(H,18,19)(H,20,21).
What are the key properties of 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 328.27 g/mol, XLogP of -1.28, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).