diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate

C16H22O6 — CID 142678090

IUPACdiethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2OC(=O)C(C3CC3)C2C1
InChIInChI=1S/C16H22O6/c1-3-20-14(18)16(15(19)21-4-2)7-10-11(8-16)22-13(17)12(10)9-5-6-9/h9-12H,3-8H2,1-2H3
InChIKeyAZAAYLUFDHYEPJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.46
Rot. Bonds5

About diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate

diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate (PubChem CID 142678090) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate
PubChem CID142678090
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2OC(=O)C(C3CC3)C2C1
InChIInChI=1S/C16H22O6/c1-3-20-14(18)16(15(19)21-4-2)7-10-11(8-16)22-13(17)12(10)9-5-6-9/h9-12H,3-8H2,1-2H3
InChIKeyAZAAYLUFDHYEPJ-UHFFFAOYSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate?
The IUPAC name of diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate (CID 142678090) is diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate.
What is the SMILES notation for diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate?
The canonical SMILES for diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2OC(=O)C(C3CC3)C2C1.
What is the InChIKey of diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate?
The InChIKey is AZAAYLUFDHYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-20-14(18)16(15(19)21-4-2)7-10-11(8-16)22-13(17)12(10)9-5-6-9/h9-12H,3-8H2,1-2H3.
What are the key properties of diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate?
diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-cyclopropyl-2-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-5,5-dicarboxylate is sourced from PubChem (CID 142678090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).