diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C21H24O6 — CID 100937130

IUPACdiethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(OC)cc3)C(=O)CC2C1
InChIInChI=1S/C21H24O6/c1-4-26-19(23)21(20(24)27-5-2)11-14-10-17(22)18(16(14)12-21)13-6-8-15(25-3)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyCEZWYGSKYDDPSK-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.94
Rot. Bonds6

About diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 100937130) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID100937130
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namediethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(OC)cc3)C(=O)CC2C1
InChIInChI=1S/C21H24O6/c1-4-26-19(23)21(20(24)27-5-2)11-14-10-17(22)18(16(14)12-21)13-6-8-15(25-3)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyCEZWYGSKYDDPSK-UHFFFAOYSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.94
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 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 100937130) is diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(OC)cc3)C(=O)CC2C1.
What is the InChIKey of diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is CEZWYGSKYDDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-4-26-19(23)21(20(24)27-5-2)11-14-10-17(22)18(16(14)12-21)13-6-8-15(25-3)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3.
What are the key properties of diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 100937130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).