(3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate

C7H8O8P-3 — CID 14506806

IUPAC(3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILESO=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](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)/p-3/t4-,5-,6+/m1/s1
InChIKeyQYOJSKGCWNAKGW-PBXRRBTRSA-K
MW251.11 g/mol
LogP-4.00
Rot. Bonds3

About (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate

(3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate (PubChem CID 14506806) has the molecular formula C7H8O8P-3 and a molecular weight of 251.11 g/mol. Its IUPAC name is (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate
PubChem CID14506806
Molecular FormulaC7H8O8P-3
Molecular Weight251.11 g/mol
Exact Mass251.00
IUPAC Name(3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILESO=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](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)/p-3/t4-,5-,6+/m1/s1
InChIKeyQYOJSKGCWNAKGW-PBXRRBTRSA-K
XLogP-4.00
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The IUPAC name of (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate (CID 14506806) is (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate.
What is the SMILES notation for (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The canonical SMILES for (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate is O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The InChIKey is QYOJSKGCWNAKGW-PBXRRBTRSA-K. 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)/p-3/t4-,5-,6+/m1/s1.
What are the key properties of (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
(3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate has a molecular weight of 251.11 g/mol, XLogP of -4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4,5-dihydroxy-3-phosphonatooxycyclohexene-1-carboxylate is sourced from PubChem (CID 14506806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).