[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate

C22H24O9 — CID 10836470

IUPAC[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1=CC(C)=C(/C=C/C2=CC(=O)C(OC)(OC(C)=O)C=C2)C(=O)C1(OC)OC(C)=O
InChIInChI=1S/C22H24O9/c1-13-11-19(27-4)22(29-6,31-15(3)24)20(26)17(13)8-7-16-9-10-21(28-5,18(25)12-16)30-14(2)23/h7-12H,1-6H3/b8-7+
InChIKeyDTKSZIPGUXTKLK-BQYQJAHWSA-N
MW432.43 g/mol
LogP1.85
Rot. Bonds7

About [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate

[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 10836470) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID10836470
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCOC1=CC(C)=C(/C=C/C2=CC(=O)C(OC)(OC(C)=O)C=C2)C(=O)C1(OC)OC(C)=O
InChIInChI=1S/C22H24O9/c1-13-11-19(27-4)22(29-6,31-15(3)24)20(26)17(13)8-7-16-9-10-21(28-5,18(25)12-16)30-14(2)23/h7-12H,1-6H3/b8-7+
InChIKeyDTKSZIPGUXTKLK-BQYQJAHWSA-N
XLogP1.85
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 10836470) is [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate is COC1=CC(C)=C(/C=C/C2=CC(=O)C(OC)(OC(C)=O)C=C2)C(=O)C1(OC)OC(C)=O.
What is the InChIKey of [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is DTKSZIPGUXTKLK-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24O9/c1-13-11-19(27-4)22(29-6,31-15(3)24)20(26)17(13)8-7-16-9-10-21(28-5,18(25)12-16)30-14(2)23/h7-12H,1-6H3/b8-7+.
What are the key properties of [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 432.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 10836470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).