[(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate

C19H27O8P — CID 5477784

IUPAC[(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
SMILESC/C=C/C=C/C=C/C(O)CC(OP(=O)(O)O)C(C)(O)/C=C/C1CC=CC(=O)O1
InChIInChI=1S/C19H27O8P/c1-3-4-5-6-7-9-15(20)14-17(27-28(23,24)25)19(2,22)13-12-16-10-8-11-18(21)26-16/h3-9,11-13,15-17,20,22H,10,14H2,1-2H3,(H2,23,24,25)/b4-3+,6-5+,9-7+,13-12+
InChIKeyMQLGXVOINDPKQT-BVOZHDEJSA-N
MW414.39 g/mol
LogP2.08
Rot. Bonds10

About [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate

[(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate (PubChem CID 5477784) has the molecular formula C19H27O8P and a molecular weight of 414.39 g/mol. Its IUPAC name is [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
PubChem CID5477784
Molecular FormulaC19H27O8P
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name[(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
SMILESC/C=C/C=C/C=C/C(O)CC(OP(=O)(O)O)C(C)(O)/C=C/C1CC=CC(=O)O1
InChIInChI=1S/C19H27O8P/c1-3-4-5-6-7-9-15(20)14-17(27-28(23,24)25)19(2,22)13-12-16-10-8-11-18(21)26-16/h3-9,11-13,15-17,20,22H,10,14H2,1-2H3,(H2,23,24,25)/b4-3+,6-5+,9-7+,13-12+
InChIKeyMQLGXVOINDPKQT-BVOZHDEJSA-N
XLogP2.08
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.08
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,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
The IUPAC name of [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate (CID 5477784) is [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
The canonical SMILES for [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate is C/C=C/C=C/C=C/C(O)CC(OP(=O)(O)O)C(C)(O)/C=C/C1CC=CC(=O)O1.
What is the InChIKey of [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
The InChIKey is MQLGXVOINDPKQT-BVOZHDEJSA-N. The full InChI is InChI=1S/C19H27O8P/c1-3-4-5-6-7-9-15(20)14-17(27-28(23,24)25)19(2,22)13-12-16-10-8-11-18(21)26-16/h3-9,11-13,15-17,20,22H,10,14H2,1-2H3,(H2,23,24,25)/b4-3+,6-5+,9-7+,13-12+.
What are the key properties of [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate?
[(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate has a molecular weight of 414.39 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,7E,9E,11E)-3,6-dihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate is sourced from PubChem (CID 5477784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).