cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate

C18H20O6 — CID 11595147

IUPACcis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](CC(=O)c2ccccc2)[C@@H](C=O)C1
InChIInChI=1S/C18H20O6/c1-23-16(21)18(17(22)24-2)9-13(14(10-18)11-19)8-15(20)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyDURZPGCLJLMUER-ZIAGYGMSSA-N
MW332.35 g/mol
LogP1.82
Rot. Bonds6

About cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate

cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate (PubChem CID 11595147) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate
PubChem CID11595147
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namecis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](CC(=O)c2ccccc2)[C@@H](C=O)C1
InChIInChI=1S/C18H20O6/c1-23-16(21)18(17(22)24-2)9-13(14(10-18)11-19)8-15(20)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyDURZPGCLJLMUER-ZIAGYGMSSA-N
XLogP1.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate (CID 11595147) is cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](CC(=O)c2ccccc2)[C@@H](C=O)C1.
What is the InChIKey of cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate?
The InChIKey is DURZPGCLJLMUER-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20O6/c1-23-16(21)18(17(22)24-2)9-13(14(10-18)11-19)8-15(20)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate?
cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4S)-3-formyl-4-phenacylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11595147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).