[(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate

C14H27O14P2-3 — CID 159393563

IUPAC[(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate
SMILESCOCC(O)/C=C\C=O.COCC(O)C(/C=C/[O-])OP(=O)([O-])OC.COP(=O)([O-])O
InChIInChI=1S/C7H15O7P.C6H10O3.CH5O4P/c1-12-5-6(9)7(3-4-8)14-15(10,11)13-2;1-9-5-6(8)3-2-4-7;1-5-6(2,3)4/h3-4,6-9H,5H2,1-2H3,(H,10,11);2-4,6,8H,5H2,1H3;1H3,(H2,2,3,4)/p-3/b4-3+;3-2-;
InChIKeyLMKSPPHZUZIBRW-OGCIOXKDSA-K
MW481.30 g/mol
LogP-2.79
Rot. Bonds12

About [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate

[(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate (PubChem CID 159393563) has the molecular formula C14H27O14P2-3 and a molecular weight of 481.30 g/mol. Its IUPAC name is [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate.

Molecular Properties

Compound Name[(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate
PubChem CID159393563
Molecular FormulaC14H27O14P2-3
Molecular Weight481.30 g/mol
Exact Mass481.09
IUPAC Name[(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate
SMILESCOCC(O)/C=C\C=O.COCC(O)C(/C=C/[O-])OP(=O)([O-])OC.COP(=O)([O-])O
InChIInChI=1S/C7H15O7P.C6H10O3.CH5O4P/c1-12-5-6(9)7(3-4-8)14-15(10,11)13-2;1-9-5-6(8)3-2-4-7;1-5-6(2,3)4/h3-4,6-9H,5H2,1-2H3,(H,10,11);2-4,6,8H,5H2,1H3;1H3,(H2,2,3,4)/p-3/b4-3+;3-2-;
InChIKeyLMKSPPHZUZIBRW-OGCIOXKDSA-K
XLogP-2.79
TPSA227.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 5-2.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate?
The IUPAC name of [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate (CID 159393563) is [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate.
What is the SMILES notation for [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate?
The canonical SMILES for [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate is COCC(O)/C=C\C=O.COCC(O)C(/C=C/[O-])OP(=O)([O-])OC.COP(=O)([O-])O.
What is the InChIKey of [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate?
The InChIKey is LMKSPPHZUZIBRW-OGCIOXKDSA-K. The full InChI is InChI=1S/C7H15O7P.C6H10O3.CH5O4P/c1-12-5-6(9)7(3-4-8)14-15(10,11)13-2;1-9-5-6(8)3-2-4-7;1-5-6(2,3)4/h3-4,6-9H,5H2,1-2H3,(H,10,11);2-4,6,8H,5H2,1H3;1H3,(H2,2,3,4)/p-3/b4-3+;3-2-;.
What are the key properties of [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate?
[(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate has a molecular weight of 481.30 g/mol, XLogP of -2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-5-methoxy-1-oxidopent-1-en-3-yl] methyl phosphate;(Z)-4-hydroxy-5-methoxypent-2-enal;methyl hydrogen phosphate is sourced from PubChem (CID 159393563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).