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

C15H22O5 — CID 11119550

IUPAC[(1S)-2,4-dimethoxy-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
InChIInChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(16)8-11(18-5)10(3)13(15)19-6/h8-9H,7H2,1-6H3/t9-,15-/m1/s1
InChIKeyNIXQRWMKFDVWDZ-RFAUZJTJSA-N
MW282.34 g/mol
LogP2.37
Rot. Bonds5

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

[(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (PubChem CID 11119550) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
PubChem CID11119550
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[(1S)-2,4-dimethoxy-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
InChIInChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(16)8-11(18-5)10(3)13(15)19-6/h8-9H,7H2,1-6H3/t9-,15-/m1/s1
InChIKeyNIXQRWMKFDVWDZ-RFAUZJTJSA-N
XLogP2.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (CID 11119550) is [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S)-2,4-dimethoxy-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.
What is the InChIKey of [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The InChIKey is NIXQRWMKFDVWDZ-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-9(2)14(17)20-15(4)12(16)8-11(18-5)10(3)13(15)19-6/h8-9H,7H2,1-6H3/t9-,15-/m1/s1.
What are the key properties of [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
[(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate has a molecular weight of 282.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,4-dimethoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 11119550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).