2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one

C22H32O4 — CID 11279879

IUPAC2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one
SMILESCC1=C(/C=C/C=C\C=C\[C@@H](C)[C@@H](O)/C(C)=C/CC(C)C)OC(C)(O)C1=O
InChIInChI=1S/C22H32O4/c1-15(2)13-14-17(4)20(23)16(3)11-9-7-8-10-12-19-18(5)21(24)22(6,25)26-19/h7-12,14-16,20,23,25H,13H2,1-6H3/b8-7-,11-9+,12-10+,17-14+/t16-,20-,22?/m1/s1
InChIKeyCEFLFJSAQJIEGR-HCPLIJRZSA-N
MW360.49 g/mol
LogP4.23
Rot. Bonds8

About 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one

2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one (PubChem CID 11279879) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one.

Molecular Properties

Compound Name2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one
PubChem CID11279879
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one
SMILESCC1=C(/C=C/C=C\C=C\[C@@H](C)[C@@H](O)/C(C)=C/CC(C)C)OC(C)(O)C1=O
InChIInChI=1S/C22H32O4/c1-15(2)13-14-17(4)20(23)16(3)11-9-7-8-10-12-19-18(5)21(24)22(6,25)26-19/h7-12,14-16,20,23,25H,13H2,1-6H3/b8-7-,11-9+,12-10+,17-14+/t16-,20-,22?/m1/s1
InChIKeyCEFLFJSAQJIEGR-HCPLIJRZSA-N
XLogP4.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one?
The IUPAC name of 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one (CID 11279879) is 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one.
What is the SMILES notation for 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one?
The canonical SMILES for 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one is CC1=C(/C=C/C=C\C=C\[C@@H](C)[C@@H](O)/C(C)=C/CC(C)C)OC(C)(O)C1=O.
What is the InChIKey of 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one?
The InChIKey is CEFLFJSAQJIEGR-HCPLIJRZSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)13-14-17(4)20(23)16(3)11-9-7-8-10-12-19-18(5)21(24)22(6,25)26-19/h7-12,14-16,20,23,25H,13H2,1-6H3/b8-7-,11-9+,12-10+,17-14+/t16-,20-,22?/m1/s1.
What are the key properties of 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one?
2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one has a molecular weight of 360.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one is sourced from PubChem (CID 11279879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).