methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate

C24H32O6 — CID 149457461

IUPACmethyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/CC(=O)OC)oc1=O
InChIInChI=1S/C24H32O6/c1-5-6-11-17(2)14-15-18(3)23(27)22-20(25)16-19(30-24(22)28)12-9-7-8-10-13-21(26)29-4/h8,10,14-16,25H,5-7,9,11-13H2,1-4H3/b10-8+,17-14+,18-15+
InChIKeyYYVTWTIEWVOVRK-MMGVDFSDSA-N
MW416.51 g/mol
LogP5.05
Rot. Bonds12

About methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate

methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate (PubChem CID 149457461) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate
PubChem CID149457461
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namemethyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/CC(=O)OC)oc1=O
InChIInChI=1S/C24H32O6/c1-5-6-11-17(2)14-15-18(3)23(27)22-20(25)16-19(30-24(22)28)12-9-7-8-10-13-21(26)29-4/h8,10,14-16,25H,5-7,9,11-13H2,1-4H3/b10-8+,17-14+,18-15+
InChIKeyYYVTWTIEWVOVRK-MMGVDFSDSA-N
XLogP5.05
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide
CID 163529812
(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid
CID 135480126
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate
CID 162592576
methyl (E)-7-[5-[3-[3-bromo-5-(2-methylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
CID 147874450
sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
CID 160913568
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl tridec-3-enoate
CID 72597559
methyl (E)-7-[5-[3-[5-(ethoxymethyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
CID 157066038
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947
methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
CID 158920372

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate?
The IUPAC name of methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate (CID 149457461) is methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate.
What is the SMILES notation for methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate?
The canonical SMILES for methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate is CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/CC(=O)OC)oc1=O.
What is the InChIKey of methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate?
The InChIKey is YYVTWTIEWVOVRK-MMGVDFSDSA-N. The full InChI is InChI=1S/C24H32O6/c1-5-6-11-17(2)14-15-18(3)23(27)22-20(25)16-19(30-24(22)28)12-9-7-8-10-13-21(26)29-4/h8,10,14-16,25H,5-7,9,11-13H2,1-4H3/b10-8+,17-14+,18-15+.
What are the key properties of methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate?
methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate has a molecular weight of 416.51 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate is sourced from PubChem (CID 149457461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).