diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate

C24H36O9 — CID 134867414

IUPACdiethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(C[C@@H]1C(=O)CC[C@H]1C(COC(C)=O)OC(C)=O)C(=O)OCC
InChIInChI=1S/C24H36O9/c1-7-30-22(28)24(12-11-15(3)4,23(29)31-8-2)13-19-18(9-10-20(19)27)21(33-17(6)26)14-32-16(5)25/h11,18-19,21H,7-10,12-14H2,1-6H3/t18-,19+,21?/m1/s1
InChIKeyDXROVJXXQUIELT-QSJYAPKHSA-N
MW468.54 g/mol
LogP2.94
Rot. Bonds12

About diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate

diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate (PubChem CID 134867414) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
PubChem CID134867414
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Namediethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(C[C@@H]1C(=O)CC[C@H]1C(COC(C)=O)OC(C)=O)C(=O)OCC
InChIInChI=1S/C24H36O9/c1-7-30-22(28)24(12-11-15(3)4,23(29)31-8-2)13-19-18(9-10-20(19)27)21(33-17(6)26)14-32-16(5)25/h11,18-19,21H,7-10,12-14H2,1-6H3/t18-,19+,21?/m1/s1
InChIKeyDXROVJXXQUIELT-QSJYAPKHSA-N
XLogP2.94
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
CID 134867059
Methyl(10E)-trans-bicyclo[12.3.0]heptadeca-7-ylidene-10-methyl-10-ene-4,17-dione-1-carboxylate
CID 139054685
diethyl (4R)-3,3-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclopentane-1,1-dicarboxylate
CID 162397530
dimethyl 2-[(1R,3R)-2-[(E,3S)-1-ethoxy-1-oxodec-4-en-3-yl]-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-oxocyclopentyl]propanedioate
CID 10437560
methyl (3aR,12E,15aR)-12-methyl-9-methylidene-3,6-dioxo-2,4,5,7,8,10,11,14,15,15a-decahydro-1H-cyclopenta[14]annulene-3a-carboxylate
CID 15204678
trans-diethyl (2R,3R)-2-methyl-4-methylidene-3-propanoylcyclopentane-1,1-dicarboxylate
CID 15498415
Diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
CID 46845927
diethyl 2-[(1R,2R,3R,4S)-4-ethoxycarbonyl-2-formyl-3-[(Z)-hex-3-enyl]-5-oxocyclopentyl]propanedioate
CID 46919629
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2,4,6,7-tetraacetyl-1,3,9-trioxospiro[4.4]non-7-en-4-yl)oxolan-2-yl]methyl acetate
CID 101439775
methyl (3aR,12Z,15aR)-12-methyl-9-methylidene-3,6-dioxo-2,4,5,7,8,10,11,14,15,15a-decahydro-1H-cyclopenta[14]annulene-3a-carboxylate
CID 101920764
methyl (3aS,12Z,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,4,5,7,8,10,11,14,15,15a-decahydro-1H-cyclopenta[14]annulene-3a-carboxylate
CID 101920765
ditert-butyl (3E)-3-ethylidene-4-propanoylcyclopentane-1,1-dicarboxylate
CID 102045638

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
The IUPAC name of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate (CID 134867414) is diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate is CCOC(=O)C(CC=C(C)C)(C[C@@H]1C(=O)CC[C@H]1C(COC(C)=O)OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
The InChIKey is DXROVJXXQUIELT-QSJYAPKHSA-N. The full InChI is InChI=1S/C24H36O9/c1-7-30-22(28)24(12-11-15(3)4,23(29)31-8-2)13-19-18(9-10-20(19)27)21(33-17(6)26)14-32-16(5)25/h11,18-19,21H,7-10,12-14H2,1-6H3/t18-,19+,21?/m1/s1.
What are the key properties of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate?
diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate has a molecular weight of 468.54 g/mol, XLogP of 2.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate is sourced from PubChem (CID 134867414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).