2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one

C24H38O4Si — CID 46938966

IUPAC2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one
SMILESCOc1oc(C/C=C(\C)CC/C=C(/C)C/C(C)=C/[Si](C)(C)C)c(C)c(=O)c1OC
InChIInChI=1S/C24H38O4Si/c1-17(11-10-12-18(2)15-19(3)16-29(7,8)9)13-14-21-20(4)22(25)23(26-5)24(27-6)28-21/h12-13,16H,10-11,14-15H2,1-9H3/b17-13+,18-12-,19-16+
InChIKeyMHCNLJMJHOFHKP-GLGNXHPJSA-N
MW418.65 g/mol
LogP6.39
Rot. Bonds10

About 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one

2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one (PubChem CID 46938966) has the molecular formula C24H38O4Si and a molecular weight of 418.65 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one
PubChem CID46938966
Molecular FormulaC24H38O4Si
Molecular Weight418.65 g/mol
Exact Mass418.25
IUPAC Name2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one
SMILESCOc1oc(C/C=C(\C)CC/C=C(/C)C/C(C)=C/[Si](C)(C)C)c(C)c(=O)c1OC
InChIInChI=1S/C24H38O4Si/c1-17(11-10-12-18(2)15-19(3)16-29(7,8)9)13-14-21-20(4)22(25)23(26-5)24(27-6)28-21/h12-13,16H,10-11,14-15H2,1-9H3/b17-13+,18-12-,19-16+
InChIKeyMHCNLJMJHOFHKP-GLGNXHPJSA-N
XLogP6.39
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one (CID 46938966) is 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-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-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one is COc1oc(C/C=C(\C)CC/C=C(/C)C/C(C)=C/[Si](C)(C)C)c(C)c(=O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one?
The InChIKey is MHCNLJMJHOFHKP-GLGNXHPJSA-N. The full InChI is InChI=1S/C24H38O4Si/c1-17(11-10-12-18(2)15-19(3)16-29(7,8)9)13-14-21-20(4)22(25)23(26-5)24(27-6)28-21/h12-13,16H,10-11,14-15H2,1-9H3/b17-13+,18-12-,19-16+.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one?
2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one has a molecular weight of 418.65 g/mol, XLogP of 6.39, 10 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-10-trimethylsilyldeca-2,6,9-trienyl]pyran-4-one is sourced from PubChem (CID 46938966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).