[(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate

C21H33O8P — CID 156581260

IUPAC[(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILESCC(C)CC/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)(O)O
InChIInChI=1S/C21H33O8P/c1-15(2)9-6-4-5-7-10-17(22)16(3)19(29-30(25,26)27)11-8-12-20-18(23)13-14-21(24)28-20/h4-5,7-8,10,12-20,22-23H,6,9,11H2,1-3H3,(H2,25,26,27)/b5-4-,10-7-,12-8+/t16-,17-,18-,19-,20-/m0/s1
InChIKeySJLWNGYDFORHDE-RJBQZMECSA-N
MW444.46 g/mol
LogP2.80
Rot. Bonds12

About [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate

[(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate (PubChem CID 156581260) has the molecular formula C21H33O8P and a molecular weight of 444.46 g/mol. Its IUPAC name is [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate
PubChem CID156581260
Molecular FormulaC21H33O8P
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name[(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILESCC(C)CC/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)(O)O
InChIInChI=1S/C21H33O8P/c1-15(2)9-6-4-5-7-10-17(22)16(3)19(29-30(25,26)27)11-8-12-20-18(23)13-14-21(24)28-20/h4-5,7-8,10,12-20,22-23H,6,9,11H2,1-3H3,(H2,25,26,27)/b5-4-,10-7-,12-8+/t16-,17-,18-,19-,20-/m0/s1
InChIKeySJLWNGYDFORHDE-RJBQZMECSA-N
XLogP2.80
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate?
The IUPAC name of [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate (CID 156581260) is [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate?
The canonical SMILES for [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate is CC(C)CC/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)OP(=O)(O)O.
What is the InChIKey of [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate?
The InChIKey is SJLWNGYDFORHDE-RJBQZMECSA-N. The full InChI is InChI=1S/C21H33O8P/c1-15(2)9-6-4-5-7-10-17(22)16(3)19(29-30(25,26)27)11-8-12-20-18(23)13-14-21(24)28-20/h4-5,7-8,10,12-20,22-23H,6,9,11H2,1-3H3,(H2,25,26,27)/b5-4-,10-7-,12-8+/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate?
[(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate has a molecular weight of 444.46 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4S,5S,6S,7Z,9Z)-6-hydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5,13-dimethyltetradeca-1,7,9-trien-4-yl] dihydrogen phosphate is sourced from PubChem (CID 156581260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).