3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate

C6H7O7- — CID 90658445

IUPAC3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
SMILESO=C([O-])C1(O)C(=O)OC(CO)C1O
InChIInChI=1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1
InChIKeyZNJUNWARRIXWAA-UHFFFAOYSA-M
MW191.11 g/mol
LogP-4.25
Rot. Bonds2

About 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate

3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate (PubChem CID 90658445) has the molecular formula C6H7O7- and a molecular weight of 191.11 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
PubChem CID90658445
Molecular FormulaC6H7O7-
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate
SMILESO=C([O-])C1(O)C(=O)OC(CO)C1O
InChIInChI=1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1
InChIKeyZNJUNWARRIXWAA-UHFFFAOYSA-M
XLogP-4.25
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 5-4.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate (CID 90658445) is 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate is O=C([O-])C1(O)C(=O)OC(CO)C1O.
What is the InChIKey of 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
The InChIKey is ZNJUNWARRIXWAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O7/c7-1-2-3(8)6(12,4(9)10)5(11)13-2/h2-3,7-8,12H,1H2,(H,9,10)/p-1.
What are the key properties of 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate?
3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate has a molecular weight of 191.11 g/mol, XLogP of -4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(hydroxymethyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 90658445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).