dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate

C12H14O6 — CID 11230543

IUPACdimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)OC[C@H]2C=C[C@H]1C(=O)OC
InChIInChI=1S/C12H14O6/c1-16-10(13)7-4-3-6-5-18-12(15)8(6)9(7)11(14)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKeyOEZDZXSKIIFYLP-LURQLKTLSA-N
MW254.24 g/mol
LogP-0.08
Rot. Bonds2

About dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate

dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate (PubChem CID 11230543) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
PubChem CID11230543
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=O)OC[C@H]2C=C[C@H]1C(=O)OC
InChIInChI=1S/C12H14O6/c1-16-10(13)7-4-3-6-5-18-12(15)8(6)9(7)11(14)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7-,8+,9-/m1/s1
InChIKeyOEZDZXSKIIFYLP-LURQLKTLSA-N
XLogP-0.08
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 ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11184006
methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398079
methyl (3aS,4R,5R,7aS)-3-oxo-5-[(1E,3E)-penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11254028
methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 134889469
methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101436710
methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tri(propan-2-yl)silyloxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101114502
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate?
The IUPAC name of dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate (CID 11230543) is dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate is COC(=O)[C@H]1[C@H]2C(=O)OC[C@H]2C=C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate?
The InChIKey is OEZDZXSKIIFYLP-LURQLKTLSA-N. The full InChI is InChI=1S/C12H14O6/c1-16-10(13)7-4-3-6-5-18-12(15)8(6)9(7)11(14)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7-,8+,9-/m1/s1.
What are the key properties of dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate?
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate is sourced from PubChem (CID 11230543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).