[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate

C7H13O8P — CID 50994405

IUPAC[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/t4-,5+,6-,7-/m0/s1
InChIKeyYLYKAEKEKWAWLH-VZFHVOOUSA-N
MW256.15 g/mol
LogP-2.52
Rot. Bonds3

About [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate

[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate (PubChem CID 50994405) has the molecular formula C7H13O8P and a molecular weight of 256.15 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate
PubChem CID50994405
Molecular FormulaC7H13O8P
Molecular Weight256.15 g/mol
Exact Mass256.03
IUPAC Name[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/t4-,5+,6-,7-/m0/s1
InChIKeyYLYKAEKEKWAWLH-VZFHVOOUSA-N
XLogP-2.52
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.15
LogP ≤ 5-2.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate?
The IUPAC name of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate (CID 50994405) is [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate.
What is the SMILES notation for [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate?
The canonical SMILES for [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate?
The InChIKey is YLYKAEKEKWAWLH-VZFHVOOUSA-N. The full InChI is InChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/t4-,5+,6-,7-/m0/s1.
What are the key properties of [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate?
[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate has a molecular weight of 256.15 g/mol, XLogP of -2.52, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] dihydrogen phosphate is sourced from PubChem (CID 50994405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).