[(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate

C21H33O7P — CID 5468727

IUPAC[(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate
SMILESC/C=C/C=C\C=C/C(O)C(C)C(CCC(C)C1OC(=O)C=CC1C)OP(=O)(O)O
InChIInChI=1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7-,10-9-
InChIKeyPQNNIEWMPIULRS-UICLQWDOSA-N
MW428.46 g/mol
LogP3.68
Rot. Bonds11

About [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate

[(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate (PubChem CID 5468727) has the molecular formula C21H33O7P and a molecular weight of 428.46 g/mol. Its IUPAC name is [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate
PubChem CID5468727
Molecular FormulaC21H33O7P
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name[(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate
SMILESC/C=C/C=C\C=C/C(O)C(C)C(CCC(C)C1OC(=O)C=CC1C)OP(=O)(O)O
InChIInChI=1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7-,10-9-
InChIKeyPQNNIEWMPIULRS-UICLQWDOSA-N
XLogP3.68
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate?
The IUPAC name of [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate (CID 5468727) is [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate?
The canonical SMILES for [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate is C/C=C/C=C\C=C/C(O)C(C)C(CCC(C)C1OC(=O)C=CC1C)OP(=O)(O)O.
What is the InChIKey of [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate?
The InChIKey is PQNNIEWMPIULRS-UICLQWDOSA-N. The full InChI is InChI=1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7-,10-9-.
What are the key properties of [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate?
[(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate has a molecular weight of 428.46 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8Z,10Z,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphate is sourced from PubChem (CID 5468727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).