diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate

C20H28O5 — CID 102299195

IUPACdiethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C(\C)CCC(C)=O)[C@H]2C=CC[C@H]21
InChIInChI=1S/C20H28O5/c1-5-24-18(22)20(19(23)25-6-2)12-16(13(3)10-11-14(4)21)15-8-7-9-17(15)20/h7-8,15,17H,5-6,9-12H2,1-4H3/b16-13-/t15-,17-/m1/s1
InChIKeyIAGACTTZMZJSOP-ZRPBFWNPSA-N
MW348.44 g/mol
LogP3.38
Rot. Bonds7

About diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate

diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate (PubChem CID 102299195) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate
PubChem CID102299195
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namediethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C(\C)CCC(C)=O)[C@H]2C=CC[C@H]21
InChIInChI=1S/C20H28O5/c1-5-24-18(22)20(19(23)25-6-2)12-16(13(3)10-11-14(4)21)15-8-7-9-17(15)20/h7-8,15,17H,5-6,9-12H2,1-4H3/b16-13-/t15-,17-/m1/s1
InChIKeyIAGACTTZMZJSOP-ZRPBFWNPSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The IUPAC name of diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate (CID 102299195) is diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C(\C)CCC(C)=O)[C@H]2C=CC[C@H]21.
What is the InChIKey of diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The InChIKey is IAGACTTZMZJSOP-ZRPBFWNPSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-24-18(22)20(19(23)25-6-2)12-16(13(3)10-11-14(4)21)15-8-7-9-17(15)20/h7-8,15,17H,5-6,9-12H2,1-4H3/b16-13-/t15-,17-/m1/s1.
What are the key properties of diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate?
diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z,3aS,6aR)-3-(5-oxohexan-2-ylidene)-2,3a,6,6a-tetrahydropentalene-1,1-dicarboxylate is sourced from PubChem (CID 102299195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).