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

C19H28O9 — CID 134867413

IUPACdiethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]1C(=O)CC[C@H]1C(COC(C)=O)OC(C)=O)C(=O)OCC
InChIInChI=1S/C19H28O9/c1-5-25-18(23)15(19(24)26-6-2)9-14-13(7-8-16(14)22)17(28-12(4)21)10-27-11(3)20/h13-15,17H,5-10H2,1-4H3/t13-,14+,17?/m1/s1
InChIKeyHGJDSVWXLPYQIQ-LICQEQMYSA-N
MW400.42 g/mol
LogP1.21
Rot. Bonds10

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

diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate (PubChem CID 134867413) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate
PubChem CID134867413
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Namediethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]1C(=O)CC[C@H]1C(COC(C)=O)OC(C)=O)C(=O)OCC
InChIInChI=1S/C19H28O9/c1-5-25-18(23)15(19(24)26-6-2)9-14-13(7-8-16(14)22)17(28-12(4)21)10-27-11(3)20/h13-15,17H,5-10H2,1-4H3/t13-,14+,17?/m1/s1
InChIKeyHGJDSVWXLPYQIQ-LICQEQMYSA-N
XLogP1.21
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.21
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'}

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Related Compounds

(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 143220806
Ethyl 2-oxo-4-(2-oxopentyl)-5-propyloxolane-3-carboxylate
CID 73121571
dipropan-2-yl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 101089249
trans-methyl (1S,2S)-2-[(1S)-1-methoxyethyl]-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 154722049
methyl 2-[(1R,2R)-2-[(3-ethyl(118O)oxiran-2-yl)methyl]-3-oxocyclopentyl]acetate
CID 15315652
2-n-Pentyl-3-(1-carbethoxy-2-oxopropyl)-1-cyclopentanone
CID 20556556
3-[3-Acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid
CID 21497639
Ethyl 3-oxo-2-(3-oxo-2-pentylcyclopentyl)pentanoate
CID 21511371
Diethyl 2-(2-methyl-4-oxocyclopentyl)propanedioate
CID 22084263
3-[(1S,2S,3S)-3-acetyloxy-2-(8-methoxy-3,8-dioxooctyl)-5-oxocyclopentyl]propanoic acid
CID 22794368
Methyl 3-acetyl-5-acetyloxy-2-(7-ethoxy-7-oxoheptyl)cyclopentane-1-carboxylate
CID 57028415
2-[2-[2-(3-Oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate
CID 58624979

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate (CID 134867413) is diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate is CCOC(=O)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]propanedioate?
The InChIKey is HGJDSVWXLPYQIQ-LICQEQMYSA-N. The full InChI is InChI=1S/C19H28O9/c1-5-25-18(23)15(19(24)26-6-2)9-14-13(7-8-16(14)22)17(28-12(4)21)10-27-11(3)20/h13-15,17H,5-10H2,1-4H3/t13-,14+,17?/m1/s1.
What are the key properties of diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate?
diethyl 2-[[(1S,2R)-2-(1,2-diacetyloxyethyl)-5-oxocyclopentyl]methyl]propanedioate has a molecular weight of 400.42 g/mol, XLogP of 1.21, 10 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]propanedioate is sourced from PubChem (CID 134867413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).