[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate

C7H9O8P-2 — CID 25203322

IUPAC[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate
SMILESO=C1C=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1
InChIKeyOIBXQBFLSXHTEZ-VQVTYTSYSA-L
MW252.11 g/mol
LogP-3.58
Rot. Bonds3

About [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate

[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate (PubChem CID 25203322) has the molecular formula C7H9O8P-2 and a molecular weight of 252.11 g/mol. Its IUPAC name is [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate.

Molecular Properties

Compound Name[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate
PubChem CID25203322
Molecular FormulaC7H9O8P-2
Molecular Weight252.11 g/mol
Exact Mass252.00
IUPAC Name[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate
SMILESO=C1C=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1
InChIKeyOIBXQBFLSXHTEZ-VQVTYTSYSA-L
XLogP-3.58
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 5-3.58
H-Bond Donors ≤ 53
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 [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate?
The IUPAC name of [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate (CID 25203322) is [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate.
What is the SMILES notation for [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate?
The canonical SMILES for [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate is O=C1C=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate?
The InChIKey is OIBXQBFLSXHTEZ-VQVTYTSYSA-L. The full InChI is InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1.
What are the key properties of [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate?
[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate has a molecular weight of 252.11 g/mol, XLogP of -3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate is sourced from PubChem (CID 25203322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).