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

C23H32O6 — CID 44566951

IUPAC2-[(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
SMILESCOC1=CC(=O)OC(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)C1C
InChIInChI=1S/C23H32O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,16-18,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t16?,17-,18?,21+,22+,23+/m0/s1
InChIKeyUOKHPGKOHRBIRQ-MIMUGZTHSA-N
MW404.50 g/mol
LogP2.98
Rot. Bonds6

About 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

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 (PubChem CID 44566951) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID44566951
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name2-[(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
SMILESCOC1=CC(=O)OC(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)C1C
InChIInChI=1S/C23H32O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,16-18,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t16?,17-,18?,21+,22+,23+/m0/s1
InChIKeyUOKHPGKOHRBIRQ-MIMUGZTHSA-N
XLogP2.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=CC(=O)OC(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)C1C.
What is the InChIKey of 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?
The InChIKey is UOKHPGKOHRBIRQ-MIMUGZTHSA-N. The full InChI is InChI=1S/C23H32O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,16-18,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t16?,17-,18?,21+,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).