methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate

C11H12O6 — CID 44551048

IUPACmethyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate
SMILESCOC(=O)[C@H](OC)C1=CC(=O)C(=O)C(C)=C1O
InChIInChI=1S/C11H12O6/c1-5-8(13)6(4-7(12)9(5)14)10(16-2)11(15)17-3/h4,10,13H,1-3H3/t10-/m1/s1
InChIKeyFCHYXSUGVBLDCB-SNVBAGLBSA-N
MW240.21 g/mol
LogP0.08
Rot. Bonds3

About methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate

methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate (PubChem CID 44551048) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate
PubChem CID44551048
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namemethyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate
SMILESCOC(=O)[C@H](OC)C1=CC(=O)C(=O)C(C)=C1O
InChIInChI=1S/C11H12O6/c1-5-8(13)6(4-7(12)9(5)14)10(16-2)11(15)17-3/h4,10,13H,1-3H3/t10-/m1/s1
InChIKeyFCHYXSUGVBLDCB-SNVBAGLBSA-N
XLogP0.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate?
The IUPAC name of methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate (CID 44551048) is methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate.
What is the SMILES notation for methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate?
The canonical SMILES for methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate is COC(=O)[C@H](OC)C1=CC(=O)C(=O)C(C)=C1O.
What is the InChIKey of methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate?
The InChIKey is FCHYXSUGVBLDCB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12O6/c1-5-8(13)6(4-7(12)9(5)14)10(16-2)11(15)17-3/h4,10,13H,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate?
methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate has a molecular weight of 240.21 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(6-hydroxy-5-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-2-methoxyacetate is sourced from PubChem (CID 44551048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).