4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

C7H11O8P — CID 1095

IUPAC4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
InChIInChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)
InChIKeyQYOJSKGCWNAKGW-UHFFFAOYSA-N
MW254.13 g/mol
LogP-1.40
Rot. Bonds3

About 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (PubChem CID 1095) has the molecular formula C7H11O8P and a molecular weight of 254.13 g/mol. Its IUPAC name is 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
PubChem CID1095
Molecular FormulaC7H11O8P
Molecular Weight254.13 g/mol
Exact Mass254.02
IUPAC Name4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
InChIInChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)
InChIKeyQYOJSKGCWNAKGW-UHFFFAOYSA-N
XLogP-1.40
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (CID 1095) is 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1.
What is the InChIKey of 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The InChIKey is QYOJSKGCWNAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14).
What are the key properties of 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid has a molecular weight of 254.13 g/mol, XLogP of -1.40, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 1095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).