dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate

C12H14O6 — CID 101467430

IUPACdimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C2C(=O)OCC21
InChIInChI=1S/C12H14O6/c1-16-10(14)12(11(15)17-2)5-3-4-7-8(12)6-18-9(7)13/h4,8H,3,5-6H2,1-2H3
InChIKeyDVTSSAQDDYKCOD-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.21
Rot. Bonds2

About dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate

dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate (PubChem CID 101467430) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate
PubChem CID101467430
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C2C(=O)OCC21
InChIInChI=1S/C12H14O6/c1-16-10(14)12(11(15)17-2)5-3-4-7-8(12)6-18-9(7)13/h4,8H,3,5-6H2,1-2H3
InChIKeyDVTSSAQDDYKCOD-UHFFFAOYSA-N
XLogP0.21
TPSA78.90 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 ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Differolide
CID 196611
(3aS,8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
CID 11830960
(3aS,4S)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 10966037
4-(2-Oxo-2,5-dihydro-3-furanyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one
CID 91704726
4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 573980
7-methyl-1,3-dioxo-5,6-dihydro-4H-2-benzofuran-3a,4-dicarboxylic acid
CID 53652062
6-methyl-4,5-dihydro-3aH-furo[3,4-d][2]benzofuran-1,3,7,9-tetrone
CID 53663568
6-(cyclohexen-1-yl)-4,5-dihydro-3aH-furo[3,4-d][2]benzofuran-1,3,7,9-tetrone
CID 53846398
4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 138477939
dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate
CID 10563794
methyl (3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-5-carboxylate
CID 10703630
(8aS,8bS)-8b-ethenyl-3a,4,8,8a-tetrahydro-3H-furo[3,4-e][2]benzofuran-1,6-dione
CID 11085316

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate?
The IUPAC name of dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate (CID 101467430) is dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate?
The canonical SMILES for dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCC=C2C(=O)OCC21.
What is the InChIKey of dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate?
The InChIKey is DVTSSAQDDYKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-16-10(14)12(11(15)17-2)5-3-4-7-8(12)6-18-9(7)13/h4,8H,3,5-6H2,1-2H3.
What are the key properties of dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate?
dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-oxo-3,3a,5,6-tetrahydro-2-benzofuran-4,4-dicarboxylate is sourced from PubChem (CID 101467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).