2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one

C25H36O4 — CID 53466759

IUPAC2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESC/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+/t16?,19-,23+/m1/s1
InChIKeyPIYNCLUPGLBENL-FJPKWDFVSA-N
MW400.56 g/mol
LogP5.77
Rot. Bonds9

About 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one

2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one (PubChem CID 53466759) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
PubChem CID53466759
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESC/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+/t16?,19-,23+/m1/s1
InChIKeyPIYNCLUPGLBENL-FJPKWDFVSA-N
XLogP5.77
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
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-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one (CID 53466759) is 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one is C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C.
What is the InChIKey of 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
The InChIKey is PIYNCLUPGLBENL-FJPKWDFVSA-N. The full InChI is InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+/t16?,19-,23+/m1/s1.
What are the key properties of 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one?
2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one has a molecular weight of 400.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3,5-dimethylpyran-4-one is sourced from PubChem (CID 53466759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).