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

C24H34O4 — CID 44581323

IUPAC2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one
SMILESC/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C
InChIInChI=1S/C24H34O4/c1-8-18(4)24(26)19(5)14-17(3)11-9-10-16(2)12-13-22-20(6)21(25)15-23(27-7)28-22/h8-9,11-12,14-15,19,24,26H,10,13H2,1-7H3/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1
InChIKeyVKAOERDMNZUNBK-HWMDAMIQSA-N
MW386.53 g/mol
LogP5.30
Rot. Bonds9

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

2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one (PubChem CID 44581323) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one.

Molecular Properties

Compound Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one
PubChem CID44581323
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one
SMILESC/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C
InChIInChI=1S/C24H34O4/c1-8-18(4)24(26)19(5)14-17(3)11-9-10-16(2)12-13-22-20(6)21(25)15-23(27-7)28-22/h8-9,11-12,14-15,19,24,26H,10,13H2,1-7H3/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1
InChIKeyVKAOERDMNZUNBK-HWMDAMIQSA-N
XLogP5.30
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.30
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'}

Analyze 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one?
The IUPAC name of 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one (CID 44581323) is 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one.
What is the SMILES notation for 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one?
The canonical SMILES for 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one is C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C.
What is the InChIKey of 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one?
The InChIKey is VKAOERDMNZUNBK-HWMDAMIQSA-N. The full InChI is InChI=1S/C24H34O4/c1-8-18(4)24(26)19(5)14-17(3)11-9-10-16(2)12-13-22-20(6)21(25)15-23(27-7)28-22/h8-9,11-12,14-15,19,24,26H,10,13H2,1-7H3/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1.
What are the key properties of 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one?
2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one has a molecular weight of 386.53 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one is sourced from PubChem (CID 44581323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).