(1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

C15H20O6 — CID 23270644

IUPAC(1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1=CC(C(C)(C)C)=CC(OC(C)=O)(OC(C)=O)C1=O
InChIInChI=1S/C15H20O6/c1-9(16)20-15(21-10(2)17)8-11(14(3,4)5)7-12(19-6)13(15)18/h7-8H,1-6H3
InChIKeyFDTUEPUCWXHEFP-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.89
Rot. Bonds3

About (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 23270644) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID23270644
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCOC1=CC(C(C)(C)C)=CC(OC(C)=O)(OC(C)=O)C1=O
InChIInChI=1S/C15H20O6/c1-9(16)20-15(21-10(2)17)8-11(14(3,4)5)7-12(19-6)13(15)18/h7-8H,1-6H3
InChIKeyFDTUEPUCWXHEFP-UHFFFAOYSA-N
XLogP1.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Gamma-Abscisolactone
CID 139588637
5-[(4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one
CID 162960261
(2-Tert-butyl-1-methoxy-4-methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 101086410
Methyl 4-acetyloxy-4-methoxy-3-oxocyclohexa-1,5-diene-1-carboxylate
CID 11053757
(1-Acetyloxy-3,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 85979280
Methyl (2,2,6,6-tetramethyl-3-oxopyran-4-yl) carbonate
CID 141424847
(5-Butoxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl) acetate
CID 174587510
methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate
CID 10515729
(3-Acetyl-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 10561074
Methyl 3-methoxy-4-oxo-3-propanoyloxycyclohexa-1,5-diene-1-carboxylate
CID 10658572
Methyl 3-acetyloxy-3-methoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 10776416
Methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 15425723

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 23270644) is (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is COC1=CC(C(C)(C)C)=CC(OC(C)=O)(OC(C)=O)C1=O.
What is the InChIKey of (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is FDTUEPUCWXHEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-9(16)20-15(21-10(2)17)8-11(14(3,4)5)7-12(19-6)13(15)18/h7-8H,1-6H3.
What are the key properties of (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 296.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-tert-butyl-5-methoxy-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 23270644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).