2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one

C28H36O4 — CID 11517742

IUPAC2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one
SMILESCOc1oc(C/C=C(\C)CC/C=C(/C)C/C(C)=C/Cc2ccccc2)c(C)c(=O)c1OC
InChIInChI=1S/C28H36O4/c1-20(16-18-25-23(4)26(29)27(30-5)28(31-6)32-25)11-10-12-21(2)19-22(3)15-17-24-13-8-7-9-14-24/h7-9,12-16H,10-11,17-19H2,1-6H3/b20-16+,21-12-,22-15+
InChIKeyYVIWNCQQXZJAHK-DXYHPHEZSA-N
MW436.59 g/mol
LogP6.76
Rot. Bonds11

About 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one

2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one (PubChem CID 11517742) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one
PubChem CID11517742
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one
SMILESCOc1oc(C/C=C(\C)CC/C=C(/C)C/C(C)=C/Cc2ccccc2)c(C)c(=O)c1OC
InChIInChI=1S/C28H36O4/c1-20(16-18-25-23(4)26(29)27(30-5)28(31-6)32-25)11-10-12-21(2)19-22(3)15-17-24-13-8-7-9-14-24/h7-9,12-16H,10-11,17-19H2,1-6H3/b20-16+,21-12-,22-15+
InChIKeyYVIWNCQQXZJAHK-DXYHPHEZSA-N
XLogP6.76
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one (CID 11517742) is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one is COc1oc(C/C=C(\C)CC/C=C(/C)C/C(C)=C/Cc2ccccc2)c(C)c(=O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one?
The InChIKey is YVIWNCQQXZJAHK-DXYHPHEZSA-N. The full InChI is InChI=1S/C28H36O4/c1-20(16-18-25-23(4)26(29)27(30-5)28(31-6)32-25)11-10-12-21(2)19-22(3)15-17-24-13-8-7-9-14-24/h7-9,12-16H,10-11,17-19H2,1-6H3/b20-16+,21-12-,22-15+.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one?
2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one has a molecular weight of 436.59 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-4-one is sourced from PubChem (CID 11517742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).