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

C24H32O6 — CID 135467830

IUPACmethyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O
InChIInChI=1S/C24H32O6/c1-6-7-10-16(2)13-14-18(4)23(27)22-19(25)15-20(30-24(22)28)17(3)11-8-9-12-21(26)29-5/h9,12-15,17,25H,6-8,10-11H2,1-5H3/b12-9+,16-13+,18-14+
InChIKeyRDKIMQCUEOSDOO-YGDUDCITSA-N
MW416.51 g/mol
LogP5.22
Rot. Bonds11

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

methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate (PubChem CID 135467830) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
PubChem CID135467830
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namemethyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate
SMILESCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O
InChIInChI=1S/C24H32O6/c1-6-7-10-16(2)13-14-18(4)23(27)22-19(25)15-20(30-24(22)28)17(3)11-8-9-12-21(26)29-5/h9,12-15,17,25H,6-8,10-11H2,1-5H3/b12-9+,16-13+,18-14+
InChIKeyRDKIMQCUEOSDOO-YGDUDCITSA-N
XLogP5.22
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate?
The IUPAC name of methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate (CID 135467830) is methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate.
What is the SMILES notation for methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate?
The canonical SMILES for methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate is CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/C(=O)OC)oc1=O.
What is the InChIKey of methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate?
The InChIKey is RDKIMQCUEOSDOO-YGDUDCITSA-N. The full InChI is InChI=1S/C24H32O6/c1-6-7-10-16(2)13-14-18(4)23(27)22-19(25)15-20(30-24(22)28)17(3)11-8-9-12-21(26)29-5/h9,12-15,17,25H,6-8,10-11H2,1-5H3/b12-9+,16-13+,18-14+.
What are the key properties of methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate?
methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate has a molecular weight of 416.51 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoate is sourced from PubChem (CID 135467830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).