ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate

C24H34O6 — CID 54730452

IUPACethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate
SMILESCCCC(C)=CC=C(C)C(O)c1c(O)cc(C(C)CCC=CC(=O)OCC)oc1=O
InChIInChI=1S/C24H34O6/c1-6-10-16(3)13-14-18(5)23(27)22-19(25)15-20(30-24(22)28)17(4)11-8-9-12-21(26)29-7-2/h9,12-15,17,23,25,27H,6-8,10-11H2,1-5H3
InChIKeyOFOMAFZOGVWOQT-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.07
Rot. Bonds11

About ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate

ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate (PubChem CID 54730452) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate.

Molecular Properties

Compound Nameethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate
PubChem CID54730452
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Nameethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate
SMILESCCCC(C)=CC=C(C)C(O)c1c(O)cc(C(C)CCC=CC(=O)OCC)oc1=O
InChIInChI=1S/C24H34O6/c1-6-10-16(3)13-14-18(5)23(27)22-19(25)15-20(30-24(22)28)17(4)11-8-9-12-21(26)29-7-2/h9,12-15,17,23,25,27H,6-8,10-11H2,1-5H3
InChIKeyOFOMAFZOGVWOQT-UHFFFAOYSA-N
XLogP5.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
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 ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate?
The IUPAC name of ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate (CID 54730452) is ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate.
What is the SMILES notation for ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate?
The canonical SMILES for ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate is CCCC(C)=CC=C(C)C(O)c1c(O)cc(C(C)CCC=CC(=O)OCC)oc1=O.
What is the InChIKey of ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate?
The InChIKey is OFOMAFZOGVWOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-6-10-16(3)13-14-18(5)23(27)22-19(25)15-20(30-24(22)28)17(4)11-8-9-12-21(26)29-7-2/h9,12-15,17,23,25,27H,6-8,10-11H2,1-5H3.
What are the key properties of ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate?
ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate has a molecular weight of 418.53 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-hydroxy-5-(1-hydroxy-2,5-dimethylocta-2,4-dienyl)-6-oxopyran-2-yl]hept-2-enoate is sourced from PubChem (CID 54730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).