dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate

C12H14O7 — CID 13123157

IUPACdimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)O[C@]2(C)OC(=O)[C@@H](C(=O)OC)[C@H]12
InChIInChI=1S/C12H14O7/c1-5-6(9(13)16-3)8-7(10(14)17-4)11(15)19-12(8,2)18-5/h7-8H,1-4H3/t7-,8+,12-/m1/s1
InChIKeyVVFZKJOFPTXDCO-RGNHYFCHSA-N
MW270.24 g/mol
LogP0.14
Rot. Bonds2

About dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate

dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate (PubChem CID 13123157) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate
PubChem CID13123157
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namedimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C)O[C@]2(C)OC(=O)[C@@H](C(=O)OC)[C@H]12
InChIInChI=1S/C12H14O7/c1-5-6(9(13)16-3)8-7(10(14)17-4)11(15)19-12(8,2)18-5/h7-8H,1-4H3/t7-,8+,12-/m1/s1
InChIKeyVVFZKJOFPTXDCO-RGNHYFCHSA-N
XLogP0.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.14
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate (CID 13123157) is dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate is COC(=O)C1=C(C)O[C@]2(C)OC(=O)[C@@H](C(=O)OC)[C@H]12.
What is the InChIKey of dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate?
The InChIKey is VVFZKJOFPTXDCO-RGNHYFCHSA-N. The full InChI is InChI=1S/C12H14O7/c1-5-6(9(13)16-3)8-7(10(14)17-4)11(15)19-12(8,2)18-5/h7-8H,1-4H3/t7-,8+,12-/m1/s1.
What are the key properties of dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate?
dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate has a molecular weight of 270.24 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,6aR)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3,4-dicarboxylate is sourced from PubChem (CID 13123157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).