6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one

C23H30O6 — CID 131751044

IUPAC6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O)C2O)oc(=O)c1C
InChIInChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9-,12-10-,15-14+
InChIKeyQPSHETAOAVLQIF-MAUVYNLPSA-N
MW402.49 g/mol
LogP3.32
Rot. Bonds6

About 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one

6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 131751044) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one
PubChem CID131751044
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O)C2O)oc(=O)c1C
InChIInChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9-,12-10-,15-14+
InChIKeyQPSHETAOAVLQIF-MAUVYNLPSA-N
XLogP3.32
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one (CID 131751044) is 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one is COc1cc(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O)C2O)oc(=O)c1C.
What is the InChIKey of 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is QPSHETAOAVLQIF-MAUVYNLPSA-N. The full InChI is InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9-,12-10-,15-14+.
What are the key properties of 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one?
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 402.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 131751044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).