[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C21H24O6 — CID 11516264

IUPAC[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(C)C=C(CC2=CC(C)(OC(C)=O)C(=O)C(C)=C2)C=C(C)C1=O
InChIInChI=1S/C21H24O6/c1-12-7-16(10-20(5,18(12)24)26-14(3)22)9-17-8-13(2)19(25)21(6,11-17)27-15(4)23/h7-8,10-11H,9H2,1-6H3
InChIKeyXJCJOZXRSCTMFR-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.93
Rot. Bonds4

About [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 11516264) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID11516264
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(C)C=C(CC2=CC(C)(OC(C)=O)C(=O)C(C)=C2)C=C(C)C1=O
InChIInChI=1S/C21H24O6/c1-12-7-16(10-20(5,18(12)24)26-14(3)22)9-17-8-13(2)19(25)21(6,11-17)27-15(4)23/h7-8,10-11H,9H2,1-6H3
InChIKeyXJCJOZXRSCTMFR-UHFFFAOYSA-N
XLogP2.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 11516264) is [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(C)C=C(CC2=CC(C)(OC(C)=O)C(=O)C(C)=C2)C=C(C)C1=O.
What is the InChIKey of [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is XJCJOZXRSCTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-12-7-16(10-20(5,18(12)24)26-14(3)22)9-17-8-13(2)19(25)21(6,11-17)27-15(4)23/h7-8,10-11H,9H2,1-6H3.
What are the key properties of [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 372.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-acetyloxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 11516264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).