[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate

C15H22O7 — CID 163116293

IUPAC[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC
InChIInChI=1S/C15H22O7/c1-7-8(2)14(17)21-15(4)12(16)9(3)10(19-5)11(22-18)13(15)20-6/h8,18H,7H2,1-6H3/t8-,15+/m0/s1
InChIKeyZPXWTIVGKXEBNM-VXJOIVPMSA-N
MW314.33 g/mol
LogP2.19
Rot. Bonds6

About [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate

[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate (PubChem CID 163116293) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate
PubChem CID163116293
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC
InChIInChI=1S/C15H22O7/c1-7-8(2)14(17)21-15(4)12(16)9(3)10(19-5)11(22-18)13(15)20-6/h8,18H,7H2,1-6H3/t8-,15+/m0/s1
InChIKeyZPXWTIVGKXEBNM-VXJOIVPMSA-N
XLogP2.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate (CID 163116293) is [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC.
What is the InChIKey of [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate?
The InChIKey is ZPXWTIVGKXEBNM-VXJOIVPMSA-N. The full InChI is InChI=1S/C15H22O7/c1-7-8(2)14(17)21-15(4)12(16)9(3)10(19-5)11(22-18)13(15)20-6/h8,18H,7H2,1-6H3/t8-,15+/m0/s1.
What are the key properties of [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate?
[(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate has a molecular weight of 314.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-hydroperoxy-2,4-dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163116293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).