[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C21H28O5 — CID 139790242

IUPAC[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCCc1ccc(C[C@@H]2CCCC2=O)cc1OC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H28O5/c1-4-15-9-8-14(10-16-6-5-7-18(16)22)11-19(15)25-20(23)12-17-13-24-21(2,3)26-17/h8-9,11,16-17H,4-7,10,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyFPAZJHKZRNYBOQ-IRXDYDNUSA-N
MW360.45 g/mol
LogP3.61
Rot. Bonds6

About [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 139790242) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Name[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID139790242
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCCc1ccc(C[C@@H]2CCCC2=O)cc1OC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H28O5/c1-4-15-9-8-14(10-16-6-5-7-18(16)22)11-19(15)25-20(23)12-17-13-24-21(2,3)26-17/h8-9,11,16-17H,4-7,10,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyFPAZJHKZRNYBOQ-IRXDYDNUSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 139790242) is [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is CCc1ccc(C[C@@H]2CCCC2=O)cc1OC(=O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is FPAZJHKZRNYBOQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28O5/c1-4-15-9-8-14(10-16-6-5-7-18(16)22)11-19(15)25-20(23)12-17-13-24-21(2,3)26-17/h8-9,11,16-17H,4-7,10,12-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
[2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 360.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-[[(1S)-2-oxocyclopentyl]methyl]phenyl] 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 139790242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).