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[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C18H20O6 — CID 139122662

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=CC=CC1=O.CC(=O)O[C@]1(C)C=CC=CC1=O
InChIInChI=1S/2C9H10O3/c2*1-7(10)12-9(2)6-4-3-5-8(9)11/h2*3-6H,1-2H3/t2*9-/m10/s1
InChIKeyHRZORZUEASSYIN-IGXPJQGBSA-N
MW332.35 g/mol
LogP2.01
Rot. Bonds2

About [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 139122662) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID139122662
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=CC=CC1=O.CC(=O)O[C@]1(C)C=CC=CC1=O
InChIInChI=1S/2C9H10O3/c2*1-7(10)12-9(2)6-4-3-5-8(9)11/h2*3-6H,1-2H3/t2*9-/m10/s1
InChIKeyHRZORZUEASSYIN-IGXPJQGBSA-N
XLogP2.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 139122662) is [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@]1(C)C=CC=CC1=O.CC(=O)O[C@]1(C)C=CC=CC1=O.
What is the InChIKey of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is HRZORZUEASSYIN-IGXPJQGBSA-N. The full InChI is InChI=1S/2C9H10O3/c2*1-7(10)12-9(2)6-4-3-5-8(9)11/h2*3-6H,1-2H3/t2*9-/m10/s1.
What are the key properties of [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 332.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 139122662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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