diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate

C13H18O5 — CID 102381405

IUPACdiethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C(=O)OCC)[C@@H]2COC[C@H]12
InChIInChI=1S/C13H18O5/c1-3-17-12(14)8-5-9(13(15)18-4-2)11-7-16-6-10(8)11/h5,8,10-11H,3-4,6-7H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyZNFQJZAAZRMVMP-DVVUODLYSA-N
MW254.28 g/mol
LogP0.93
Rot. Bonds4

About diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate

diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate (PubChem CID 102381405) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
PubChem CID102381405
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namediethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H](C(=O)OCC)[C@@H]2COC[C@H]12
InChIInChI=1S/C13H18O5/c1-3-17-12(14)8-5-9(13(15)18-4-2)11-7-16-6-10(8)11/h5,8,10-11H,3-4,6-7H2,1-2H3/t8-,10+,11-/m1/s1
InChIKeyZNFQJZAAZRMVMP-DVVUODLYSA-N
XLogP0.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate with MolForge

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Related Compounds

Vibralactone L
CID 131849277
Vibralactone S
CID 132566490
Differolide
CID 196611
Diethyl cyclopent-2-ene-1,2-dicarboxylate
CID 10242278
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
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
Methyl 5-oxanorbornene-2-carboxylate
CID 22020023
(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 24812687
3-O-ethyl 1-O-methyl cyclopent-3-ene-1,3-dicarboxylate
CID 10081438
2-O-ethyl 1-O-methyl cyclopent-2-ene-1,2-dicarboxylate
CID 10442711

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
The IUPAC name of diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate (CID 102381405) is diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate.
What is the SMILES notation for diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
The canonical SMILES for diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate is CCOC(=O)C1=C[C@@H](C(=O)OCC)[C@@H]2COC[C@H]12.
What is the InChIKey of diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
The InChIKey is ZNFQJZAAZRMVMP-DVVUODLYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-17-12(14)8-5-9(13(15)18-4-2)11-7-16-6-10(8)11/h5,8,10-11H,3-4,6-7H2,1-2H3/t8-,10+,11-/m1/s1.
What are the key properties of diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate?
diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate is sourced from PubChem (CID 102381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).