cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate

C21H28O4 — CID 46214799

IUPACcis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C[C@@H]1C(=O)Cc1c(CC)cc(C)cc1CC
InChIInChI=1S/C21H28O4/c1-5-14-8-13(4)9-15(6-2)17(14)12-20(23)18-10-16(22)11-19(18)21(24)25-7-3/h8-9,18-19H,5-7,10-12H2,1-4H3/t18-,19+/m0/s1
InChIKeyJVJHPTPVZMREPO-RBUKOAKNSA-N
MW344.45 g/mol
LogP3.39
Rot. Bonds7

About cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate

cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate (PubChem CID 46214799) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate
PubChem CID46214799
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namecis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C[C@@H]1C(=O)Cc1c(CC)cc(C)cc1CC
InChIInChI=1S/C21H28O4/c1-5-14-8-13(4)9-15(6-2)17(14)12-20(23)18-10-16(22)11-19(18)21(24)25-7-3/h8-9,18-19H,5-7,10-12H2,1-4H3/t18-,19+/m0/s1
InChIKeyJVJHPTPVZMREPO-RBUKOAKNSA-N
XLogP3.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate (CID 46214799) is cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CC(=O)C[C@@H]1C(=O)Cc1c(CC)cc(C)cc1CC.
What is the InChIKey of cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate?
The InChIKey is JVJHPTPVZMREPO-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28O4/c1-5-14-8-13(4)9-15(6-2)17(14)12-20(23)18-10-16(22)11-19(18)21(24)25-7-3/h8-9,18-19H,5-7,10-12H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate?
cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[2-(2,6-diethyl-4-methylphenyl)acetyl]-4-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 46214799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).