diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate

C12H18O6 — CID 56849940

IUPACdiethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C12H18O6/c1-3-15-10(13)12(11(14)16-4-2)7-8-5-6-17-9(8)18-12/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyGHQAMHVERWJPBY-DTWKUNHWSA-N
MW258.27 g/mol
LogP0.63
Rot. Bonds4

About diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate

diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate (PubChem CID 56849940) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate
PubChem CID56849940
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CCO[C@@H]2O1
InChIInChI=1S/C12H18O6/c1-3-15-10(13)12(11(14)16-4-2)7-8-5-6-17-9(8)18-12/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyGHQAMHVERWJPBY-DTWKUNHWSA-N
XLogP0.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate?
The IUPAC name of diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate (CID 56849940) is diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2CCO[C@@H]2O1.
What is the InChIKey of diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate?
The InChIKey is GHQAMHVERWJPBY-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-15-10(13)12(11(14)16-4-2)7-8-5-6-17-9(8)18-12/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate?
diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6aR)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5,5-dicarboxylate is sourced from PubChem (CID 56849940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).