diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate

C15H22O4 — CID 12682006

IUPACdiethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=C[C@H]2CCC[C@H]21
InChIInChI=1S/C15H22O4/c1-3-18-14(16)13(15(17)19-4-2)12-9-8-10-6-5-7-11(10)12/h8-13H,3-7H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyAUYMTXRRNDJMRI-IJLUTSLNSA-N
MW266.34 g/mol
LogP2.33
Rot. Bonds5

About diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate

diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate (PubChem CID 12682006) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
PubChem CID12682006
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=C[C@H]2CCC[C@H]21
InChIInChI=1S/C15H22O4/c1-3-18-14(16)13(15(17)19-4-2)12-9-8-10-6-5-7-11(10)12/h8-13H,3-7H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyAUYMTXRRNDJMRI-IJLUTSLNSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.33
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'}

Analyze diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate with MolForge

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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 106865
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate (CID 12682006) is diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C=C[C@H]2CCC[C@H]21.
What is the InChIKey of diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate?
The InChIKey is AUYMTXRRNDJMRI-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-18-14(16)13(15(17)19-4-2)12-9-8-10-6-5-7-11(10)12/h8-13H,3-7H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate?
diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,3aR,6aR)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propanedioate is sourced from PubChem (CID 12682006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).