dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate

C11H14O6 — CID 10728840

IUPACdimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C=O)C[C@@H]1C=O
InChIInChI=1S/C11H14O6/c1-16-10(14)8-6(4-12)3-7(5-13)9(8)11(15)17-2/h4-9H,3H2,1-2H3/t6-,7+,8+,9-
InChIKeyDVWVKROIVDDEBS-OJOKCITNSA-N
MW242.23 g/mol
LogP-0.40
Rot. Bonds4

About dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate

dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate (PubChem CID 10728840) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate
PubChem CID10728840
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namedimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C=O)C[C@@H]1C=O
InChIInChI=1S/C11H14O6/c1-16-10(14)8-6(4-12)3-7(5-13)9(8)11(15)17-2/h4-9H,3H2,1-2H3/t6-,7+,8+,9-
InChIKeyDVWVKROIVDDEBS-OJOKCITNSA-N
XLogP-0.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate (CID 10728840) is dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C=O)C[C@@H]1C=O.
What is the InChIKey of dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate?
The InChIKey is DVWVKROIVDDEBS-OJOKCITNSA-N. The full InChI is InChI=1S/C11H14O6/c1-16-10(14)8-6(4-12)3-7(5-13)9(8)11(15)17-2/h4-9H,3H2,1-2H3/t6-,7+,8+,9-.
What are the key properties of dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate?
dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,5S)-3,5-diformylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 10728840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).