[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate

C19H27O10P — CID 6439824

IUPAC[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
SMILESCC(O)(/C=C/C1OC(=O)C=CC1O)C(CC(O)/C=C/C=C/C=C/CO)OP(=O)(O)O
InChIInChI=1S/C19H27O10P/c1-19(24,11-10-16-15(22)8-9-18(23)28-16)17(29-30(25,26)27)13-14(21)7-5-3-2-4-6-12-20/h2-11,14-17,20-22,24H,12-13H2,1H3,(H2,25,26,27)/b3-2+,6-4+,7-5+,11-10+
InChIKeyJIAYUFWCNLGCTK-IGICQAMHSA-N
MW446.39 g/mol
LogP0.03
Rot. Bonds11

About [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate

[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate (PubChem CID 6439824) has the molecular formula C19H27O10P and a molecular weight of 446.39 g/mol. Its IUPAC name is [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
PubChem CID6439824
Molecular FormulaC19H27O10P
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
SMILESCC(O)(/C=C/C1OC(=O)C=CC1O)C(CC(O)/C=C/C=C/C=C/CO)OP(=O)(O)O
InChIInChI=1S/C19H27O10P/c1-19(24,11-10-16-15(22)8-9-18(23)28-16)17(29-30(25,26)27)13-14(21)7-5-3-2-4-6-12-20/h2-11,14-17,20-22,24H,12-13H2,1H3,(H2,25,26,27)/b3-2+,6-4+,7-5+,11-10+
InChIKeyJIAYUFWCNLGCTK-IGICQAMHSA-N
XLogP0.03
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
The IUPAC name of [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate (CID 6439824) is [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
The canonical SMILES for [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate is CC(O)(/C=C/C1OC(=O)C=CC1O)C(CC(O)/C=C/C=C/C=C/CO)OP(=O)(O)O.
What is the InChIKey of [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
The InChIKey is JIAYUFWCNLGCTK-IGICQAMHSA-N. The full InChI is InChI=1S/C19H27O10P/c1-19(24,11-10-16-15(22)8-9-18(23)28-16)17(29-30(25,26)27)13-14(21)7-5-3-2-4-6-12-20/h2-11,14-17,20-22,24H,12-13H2,1H3,(H2,25,26,27)/b3-2+,6-4+,7-5+,11-10+.
What are the key properties of [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
[(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate has a molecular weight of 446.39 g/mol, XLogP of 0.03, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,7E,9E,11E)-3,6,13-trihydroxy-1-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate is sourced from PubChem (CID 6439824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).