2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one

C22H32O4 — CID 11646204

IUPAC2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one
SMILESC/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C(\C)CC/C=C/C1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C22H32O4/c1-7-16(3)20(23)17(4)13-10-12-15(2)11-8-9-14-19-18(5)21(24)22(6,25)26-19/h7,9-10,12-14,17,20,23,25H,8,11H2,1-6H3/b13-10+,14-9+,15-12+,16-7+/t17-,20+,22?/m1/s1
InChIKeyXRIPEGMJVMSEPF-MDLSLLCYSA-N
MW360.49 g/mol
LogP4.37
Rot. Bonds8

About 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one

2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one (PubChem CID 11646204) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one.

Molecular Properties

Compound Name2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one
PubChem CID11646204
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one
SMILESC/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C(\C)CC/C=C/C1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C22H32O4/c1-7-16(3)20(23)17(4)13-10-12-15(2)11-8-9-14-19-18(5)21(24)22(6,25)26-19/h7,9-10,12-14,17,20,23,25H,8,11H2,1-6H3/b13-10+,14-9+,15-12+,16-7+/t17-,20+,22?/m1/s1
InChIKeyXRIPEGMJVMSEPF-MDLSLLCYSA-N
XLogP4.37
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 ≤ 54.37
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,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one?
The IUPAC name of 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one (CID 11646204) is 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one.
What is the SMILES notation for 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one?
The canonical SMILES for 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one is C/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C(\C)CC/C=C/C1=C(C)C(=O)C(C)(O)O1.
What is the InChIKey of 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one?
The InChIKey is XRIPEGMJVMSEPF-MDLSLLCYSA-N. The full InChI is InChI=1S/C22H32O4/c1-7-16(3)20(23)17(4)13-10-12-15(2)11-8-9-14-19-18(5)21(24)22(6,25)26-19/h7,9-10,12-14,17,20,23,25H,8,11H2,1-6H3/b13-10+,14-9+,15-12+,16-7+/t17-,20+,22?/m1/s1.
What are the key properties of 2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one?
2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one has a molecular weight of 360.49 g/mol, XLogP of 4.37, 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,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one is sourced from PubChem (CID 11646204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).