6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one

C21H28O6 — CID 171357161

IUPAC6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
SMILESCC[C@@H]1O[C@@](C)(/C=C/C=C/C=C/c2cc(OC)c(C)c(=O)o2)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C21H28O6/c1-6-17-21(4,24)19(23)20(3,27-17)12-10-8-7-9-11-15-13-16(25-5)14(2)18(22)26-15/h7-13,17,19,23-24H,6H2,1-5H3/b8-7+,11-9+,12-10+/t17-,19+,20-,21+/m0/s1
InChIKeyOWLCPBOTEBUBMU-FECUWFNLSA-N
MW376.45 g/mol
LogP2.76
Rot. Bonds6

About 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one

6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 171357161) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
PubChem CID171357161
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
SMILESCC[C@@H]1O[C@@](C)(/C=C/C=C/C=C/c2cc(OC)c(C)c(=O)o2)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C21H28O6/c1-6-17-21(4,24)19(23)20(3,27-17)12-10-8-7-9-11-15-13-16(25-5)14(2)18(22)26-15/h7-13,17,19,23-24H,6H2,1-5H3/b8-7+,11-9+,12-10+/t17-,19+,20-,21+/m0/s1
InChIKeyOWLCPBOTEBUBMU-FECUWFNLSA-N
XLogP2.76
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one (CID 171357161) is 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one is CC[C@@H]1O[C@@](C)(/C=C/C=C/C=C/c2cc(OC)c(C)c(=O)o2)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is OWLCPBOTEBUBMU-FECUWFNLSA-N. The full InChI is InChI=1S/C21H28O6/c1-6-17-21(4,24)19(23)20(3,27-17)12-10-8-7-9-11-15-13-16(25-5)14(2)18(22)26-15/h7-13,17,19,23-24H,6H2,1-5H3/b8-7+,11-9+,12-10+/t17-,19+,20-,21+/m0/s1.
What are the key properties of 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 376.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 171357161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).