dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate

C16H20O7 — CID 134839764

IUPACdimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(C)=C(C(C)=O)C(C(C)=O)(C(C)=O)[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O7/c1-7-11(14(20)22-5)13(15(21)23-6)16(9(3)18,10(4)19)12(7)8(2)17/h11,13H,1-6H3/t11-,13+/m1/s1
InChIKeyPWWNQZSTKPTVQL-YPMHNXCESA-N
MW324.33 g/mol
LogP0.65
Rot. Bonds5

About dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate

dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate (PubChem CID 134839764) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate
PubChem CID134839764
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namedimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(C)=C(C(C)=O)C(C(C)=O)(C(C)=O)[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O7/c1-7-11(14(20)22-5)13(15(21)23-6)16(9(3)18,10(4)19)12(7)8(2)17/h11,13H,1-6H3/t11-,13+/m1/s1
InChIKeyPWWNQZSTKPTVQL-YPMHNXCESA-N
XLogP0.65
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 11230893
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
Dimethyl 3-methyl-4-oxospiro[4.6]undec-2-ene-2,6-dicarboxylate
CID 376189
methyl (4R,9aR)-1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376192
Methyl 1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495496
methyl 2-((4R,5R)-4,5-dimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-inden-4-yl)acetate
CID 164889830
methyl (1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 164889837
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 164889856
methyl 2-((1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalen-1-yl)acetate
CID 164889861
Methyl 3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthene-9-carboxylate
CID 168306627
methyl (3aR,4S,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate
CID 90662285
methyl (3aR,8aR)-1-acetyl-2-ethyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-4-carboxylate
CID 376194

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate (CID 134839764) is dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate is COC(=O)[C@@H]1C(C)=C(C(C)=O)C(C(C)=O)(C(C)=O)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate?
The InChIKey is PWWNQZSTKPTVQL-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20O7/c1-7-11(14(20)22-5)13(15(21)23-6)16(9(3)18,10(4)19)12(7)8(2)17/h11,13H,1-6H3/t11-,13+/m1/s1.
What are the key properties of dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate?
dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate has a molecular weight of 324.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134839764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).