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

C15H22O7 — CID 163108749

IUPAC[(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1=C(OC)[C@](C)(OO)C(=O)C(C)=C1OC
InChIInChI=1S/C15H22O7/c1-7-8(2)14(17)21-11-10(19-5)9(3)12(16)15(4,22-18)13(11)20-6/h8,18H,7H2,1-6H3/t8-,15+/m0/s1
InChIKeyFSTYDTQKDNBWGJ-VXJOIVPMSA-N
MW314.33 g/mol
LogP2.19
Rot. Bonds6

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

[(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate (PubChem CID 163108749) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate
PubChem CID163108749
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1=C(OC)[C@](C)(OO)C(=O)C(C)=C1OC
InChIInChI=1S/C15H22O7/c1-7-8(2)14(17)21-11-10(19-5)9(3)12(16)15(4,22-18)13(11)20-6/h8,18H,7H2,1-6H3/t8-,15+/m0/s1
InChIKeyFSTYDTQKDNBWGJ-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 [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate (CID 163108749) is [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC1=C(OC)[C@](C)(OO)C(=O)C(C)=C1OC.
What is the InChIKey of [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate?
The InChIKey is FSTYDTQKDNBWGJ-VXJOIVPMSA-N. The full InChI is InChI=1S/C15H22O7/c1-7-8(2)14(17)21-11-10(19-5)9(3)12(16)15(4,22-18)13(11)20-6/h8,18H,7H2,1-6H3/t8-,15+/m0/s1.
What are the key properties of [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate?
[(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-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 [(3S)-3-hydroperoxy-2,6-dimethoxy-3,5-dimethyl-4-oxocyclohexa-1,5-dien-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163108749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).