methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate

C12H14O6 — CID 163711275

IUPACmethyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1CC2C(=O)OC(=O)C2CC1C(C)=O
InChIInChI=1S/C12H14O6/c1-5(13)6-3-8-9(12(16)18-11(8)15)4-7(6)10(14)17-2/h6-9H,3-4H2,1-2H3
InChIKeyKJKXUYIKFHWCGL-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.09
Rot. Bonds2

About methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate

methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate (PubChem CID 163711275) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
PubChem CID163711275
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namemethyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
SMILESCOC(=O)C1CC2C(=O)OC(=O)C2CC1C(C)=O
InChIInChI=1S/C12H14O6/c1-5(13)6-3-8-9(12(16)18-11(8)15)4-7(6)10(14)17-2/h6-9H,3-4H2,1-2H3
InChIKeyKJKXUYIKFHWCGL-UHFFFAOYSA-N
XLogP0.09
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The IUPAC name of methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate (CID 163711275) is methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate is COC(=O)C1CC2C(=O)OC(=O)C2CC1C(C)=O.
What is the InChIKey of methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The InChIKey is KJKXUYIKFHWCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-5(13)6-3-8-9(12(16)18-11(8)15)4-7(6)10(14)17-2/h6-9H,3-4H2,1-2H3.
What are the key properties of methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate is sourced from PubChem (CID 163711275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).