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

C22H28O6 — CID 57173377

IUPAC6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OCC(C)(O)C2O)c1C
InChIInChI=1S/C22H28O6/c1-15(13-22(4)20(24)21(3,25)14-27-22)10-8-6-7-9-11-17-16(2)18(26-5)12-19(23)28-17/h6-13,20,24-25H,14H2,1-5H3
InChIKeyMBARFZWHJYGVSI-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.93
Rot. Bonds6

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

6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 57173377) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
PubChem CID57173377
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OCC(C)(O)C2O)c1C
InChIInChI=1S/C22H28O6/c1-15(13-22(4)20(24)21(3,25)14-27-22)10-8-6-7-9-11-17-16(2)18(26-5)12-19(23)28-17/h6-13,20,24-25H,14H2,1-5H3
InChIKeyMBARFZWHJYGVSI-UHFFFAOYSA-N
XLogP2.93
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Citreoviridin
CID 6436023
6-[8-(3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 293275
ACRL Toxin II
CID 131751033
4-Epi-citreoviridin
CID 12303282
(2R)-2-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 6442150
6-[(1E,3E,5E,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 5375783
Chaxalactin C
CID 54671553
5-Epi-citreoviridin
CID 71460626
6-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 12303281
Citreoviridin A
CID 45934448
Citreoviridin C
CID 131751044
2-[(1E,3E,5E,7E)-8-[(2R,3S,4S,5S)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-2,3-dihydropyran-6-one
CID 44566951

Frequently Asked Questions

What is the IUPAC name of 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one (CID 57173377) is 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OCC(C)(O)C2O)c1C.
What is the InChIKey of 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is MBARFZWHJYGVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-15(13-22(4)20(24)21(3,25)14-27-22)10-8-6-7-9-11-17-16(2)18(26-5)12-19(23)28-17/h6-13,20,24-25H,14H2,1-5H3.
What are the key properties of 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one?
6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 388.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(3,4-dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 57173377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).