[(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

C16H22O6 — CID 101320235

IUPAC[(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@]1(C)C(=O)C=C(OC)C(C)=C1OC(C)=O
InChIInChI=1S/C16H22O6/c1-7-9(2)15(19)22-16(5)13(18)8-12(20-6)10(3)14(16)21-11(4)17/h8-9H,7H2,1-6H3/t9-,16-/m1/s1
InChIKeyZBFFFQJFHOMIMF-JDNHERCYSA-N
MW310.35 g/mol
LogP2.28
Rot. Bonds5

About [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

[(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (PubChem CID 101320235) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
PubChem CID101320235
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@]1(C)C(=O)C=C(OC)C(C)=C1OC(C)=O
InChIInChI=1S/C16H22O6/c1-7-9(2)15(19)22-16(5)13(18)8-12(20-6)10(3)14(16)21-11(4)17/h8-9H,7H2,1-6H3/t9-,16-/m1/s1
InChIKeyZBFFFQJFHOMIMF-JDNHERCYSA-N
XLogP2.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

Butopyronoxyl
CID 10760
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
[(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate
CID 163108749
[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate
CID 163116293
Ethyl 2-(3-acetyl-6-methyl-2-oxo-2H-pyran-4-yloxy)acetate
CID 90790043
methyl 2,4-dimethyl-3-oxo-5-[(E)-pent-2-en-2-yl]furan-2-carboxylate
CID 132487777
[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
CID 135038390
(1R)-2-Hydroxy-4-methoxy-1,5-dimethyl-6-oxo-2,4-cyclohexadien-1-yl (2R)-2-methylbutanoate
CID 10967499
(2,4-Dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
CID 10978912
(2,4-Dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
CID 11000498
3,5-Dimethoxy-4,6-dimethyl-(6S)-((2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
CID 11119550

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (CID 101320235) is [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@]1(C)C(=O)C=C(OC)C(C)=C1OC(C)=O.
What is the InChIKey of [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The InChIKey is ZBFFFQJFHOMIMF-JDNHERCYSA-N. The full InChI is InChI=1S/C16H22O6/c1-7-9(2)15(19)22-16(5)13(18)8-12(20-6)10(3)14(16)21-11(4)17/h8-9H,7H2,1-6H3/t9-,16-/m1/s1.
What are the key properties of [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
[(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-acetyloxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 101320235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).