trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate

C9H12O5 — CID 643099

IUPACtrans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C9H12O5/c1-13-8(11)6-3-5(10)4-7(6)9(12)14-2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyGMKJWKXCHOWVDN-BQBZGAKWSA-N
MW200.19 g/mol
LogP-0.07
Rot. Bonds2

About trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate

trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate (PubChem CID 643099) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate
PubChem CID643099
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nametrans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C9H12O5/c1-13-8(11)6-3-5(10)4-7(6)9(12)14-2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyGMKJWKXCHOWVDN-BQBZGAKWSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Hedione
CID 102861
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Methyl hexyl cyclopentanone carboxylate
CID 162249
rel-(1R,2R)-4-Oxo-1,2-cyclopentanedicarboxylic acid
CID 13235311
Diethyl 1,2-cyclopentanedicarboxylate
CID 3021700
1,2-dimethyl (1R,2S)-4-oxocyclopentane-1,2-dicarboxylate
CID 10899633
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
cis-4-Oxocyclopentane-1,2-dicarboxylicacid
CID 27443853
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122
Dimethyl 4-oxo-1,2-cyclopentanedicarboxylate
CID 4083807
Cis-2-carbomethoxycyclopentane-1-carboxylic acid
CID 11194595

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate (CID 643099) is trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate is COC(=O)[C@H]1CC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate?
The InChIKey is GMKJWKXCHOWVDN-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-8(11)6-3-5(10)4-7(6)9(12)14-2/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate?
trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2S)-4-oxocyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 643099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).