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

C7H11O8P-2 — CID 122706462

IUPAC[(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate
SMILESO=P([O-])([O-])OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1
InChIKeyMRLBLQJGXWLBBK-VZFHVOOUSA-L
MW254.13 g/mol
LogP-3.78
Rot. Bonds3

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

[(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate (PubChem CID 122706462) has the molecular formula C7H11O8P-2 and a molecular weight of 254.13 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate
PubChem CID122706462
Molecular FormulaC7H11O8P-2
Molecular Weight254.13 g/mol
Exact Mass254.02
IUPAC Name[(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate
SMILESO=P([O-])([O-])OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1
InChIKeyMRLBLQJGXWLBBK-VZFHVOOUSA-L
XLogP-3.78
TPSA153.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 5-3.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate?
The IUPAC name of [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate (CID 122706462) is [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate.
What is the SMILES notation for [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate?
The canonical SMILES for [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate is O=P([O-])([O-])OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate?
The InChIKey is MRLBLQJGXWLBBK-VZFHVOOUSA-L. The full InChI is InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate?
[(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate has a molecular weight of 254.13 g/mol, XLogP of -3.78, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl phosphate is sourced from PubChem (CID 122706462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).