dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate

C12H12O7 — CID 10563794

IUPACdimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate
SMILESCOC(=O)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1C(=O)OC
InChIInChI=1S/C12H12O7/c1-17-9(13)5-3-4-6-8(7(5)11(15)18-2)12(16)19-10(6)14/h3,6-8H,4H2,1-2H3/t6-,7?,8-/m1/s1
InChIKeySLAZKESKFCENAT-OECOWPMFSA-N
MW268.22 g/mol
LogP-0.41
Rot. Bonds2

About dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate

dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate (PubChem CID 10563794) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate
PubChem CID10563794
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Namedimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate
SMILESCOC(=O)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1C(=O)OC
InChIInChI=1S/C12H12O7/c1-17-9(13)5-3-4-6-8(7(5)11(15)18-2)12(16)19-10(6)14/h3,6-8H,4H2,1-2H3/t6-,7?,8-/m1/s1
InChIKeySLAZKESKFCENAT-OECOWPMFSA-N
XLogP-0.41
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate with MolForge

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Related Compounds

3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione
CID 13321638
Aspergide
CID 139590553
(1S,7S,8S,9R,12S)-9-hydroperoxy-10-methyl-7-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
CID 171343713
Differolide
CID 196611
Methyl-5,6-dihydro-4h-isobenzofuran-1,3-dione
CID 54116534
Glaucanic acid
CID 101306742
methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 639166
triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 10334056
triethyl (1S,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
CID 25128428
Tetrahydrophthalide
CID 11018934
Dimethyl cyclohex-3-ene-1,3-dicarboxylate
CID 20287225
Dimethyl cyclohex-2-ene-1,2-dicarboxylate
CID 13247408

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate?
The IUPAC name of dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate (CID 10563794) is dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate is COC(=O)C1=CC[C@H]2C(=O)OC(=O)[C@H]2C1C(=O)OC.
What is the InChIKey of dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate?
The InChIKey is SLAZKESKFCENAT-OECOWPMFSA-N. The full InChI is InChI=1S/C12H12O7/c1-17-9(13)5-3-4-6-8(7(5)11(15)18-2)12(16)19-10(6)14/h3,6-8H,4H2,1-2H3/t6-,7?,8-/m1/s1.
What are the key properties of dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate?
dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate has a molecular weight of 268.22 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4,5-dicarboxylate is sourced from PubChem (CID 10563794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).