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

C9H12O5 — CID 11264104

IUPACtrans-dimethyl (1R,2R)-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-/m1/s1
InChIKeyGMKJWKXCHOWVDN-RNFRBKRXSA-N
MW200.19 g/mol
LogP-0.07
Rot. Bonds2

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

trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate (PubChem CID 11264104) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate
PubChem CID11264104
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nametrans-dimethyl (1R,2R)-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-/m1/s1
InChIKeyGMKJWKXCHOWVDN-RNFRBKRXSA-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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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate (CID 11264104) is trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1R,2R)-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 (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate?
The InChIKey is GMKJWKXCHOWVDN-RNFRBKRXSA-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-/m1/s1.
What are the key properties of trans-dimethyl (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate?
trans-dimethyl (1R,2R)-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 (1R,2R)-4-oxocyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 11264104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).