diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

C17H24O4 — CID 139250255

IUPACdiethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2/C=C\CC/C=C\[C@@H]2C1
InChIInChI=1S/C17H24O4/c1-3-20-15(18)17(16(19)21-4-2)11-13-9-7-5-6-8-10-14(13)12-17/h7-10,13-14H,3-6,11-12H2,1-2H3/b9-7-,10-8-/t13-,14-/m1/s1
InChIKeyQCCXQZBZVPKDGH-HLHLNHJZSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds4

About diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate

diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 139250255) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID139250255
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2/C=C\CC/C=C\[C@@H]2C1
InChIInChI=1S/C17H24O4/c1-3-20-15(18)17(16(19)21-4-2)11-13-9-7-5-6-8-10-14(13)12-17/h7-10,13-14H,3-6,11-12H2,1-2H3/b9-7-,10-8-/t13-,14-/m1/s1
InChIKeyQCCXQZBZVPKDGH-HLHLNHJZSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 96203
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CID 11776993
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate (CID 139250255) is diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]2/C=C\CC/C=C\[C@@H]2C1.
What is the InChIKey of diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is QCCXQZBZVPKDGH-HLHLNHJZSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-20-15(18)17(16(19)21-4-2)11-13-9-7-5-6-8-10-14(13)12-17/h7-10,13-14H,3-6,11-12H2,1-2H3/b9-7-,10-8-/t13-,14-/m1/s1.
What are the key properties of diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate?
diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,4Z,8Z,9aS)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 139250255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).