dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate

C18H22O6 — CID 71500504

IUPACdimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCC1=O
InChIInChI=1S/C18H22O6/c1-22-12-9-7-11(8-10-12)15(13-5-4-6-14(13)19)16(17(20)23-2)18(21)24-3/h7-10,13,15-16H,4-6H2,1-3H3/t13-,15+/m1/s1
InChIKeyDFPWEXAHSZHQHG-HIFRSBDPSA-N
MW334.37 g/mol
LogP2.11
Rot. Bonds6

About dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate

dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate (PubChem CID 71500504) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
PubChem CID71500504
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namedimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCC1=O
InChIInChI=1S/C18H22O6/c1-22-12-9-7-11(8-10-12)15(13-5-4-6-14(13)19)16(17(20)23-2)18(21)24-3/h7-10,13,15-16H,4-6H2,1-3H3/t13-,15+/m1/s1
InChIKeyDFPWEXAHSZHQHG-HIFRSBDPSA-N
XLogP2.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
CID 102160946
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
CID 102390284
methyl (2R)-2-(4-methoxyphenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 135058981
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
[2-methyl-1-(2-oxocyclohexyl)propyl] 4-methoxybenzoate
CID 101456370
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
methyl 2-cyclopentyl-3-(4-methoxyphenoxy)propanoate
CID 117245908

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate (CID 71500504) is dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCC1=O.
What is the InChIKey of dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate?
The InChIKey is DFPWEXAHSZHQHG-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22O6/c1-22-12-9-7-11(8-10-12)15(13-5-4-6-14(13)19)16(17(20)23-2)18(21)24-3/h7-10,13,15-16H,4-6H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate?
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate has a molecular weight of 334.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate is sourced from PubChem (CID 71500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).