dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate

C22H18O6 — CID 56594439

IUPACdimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2C)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O6/c1-12-8-4-5-9-13(12)16-21(22(16,19(25)27-2)20(26)28-3)17(23)14-10-6-7-11-15(14)18(21)24/h4-11,16H,1-3H3/t16-/m0/s1
InChIKeyPQUSABBTMDWHLY-INIZCTEOSA-N
MW378.38 g/mol
LogP2.49
Rot. Bonds3

About dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate

dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate (PubChem CID 56594439) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
PubChem CID56594439
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Namedimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2C)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O6/c1-12-8-4-5-9-13(12)16-21(22(16,19(25)27-2)20(26)28-3)17(23)14-10-6-7-11-15(14)18(21)24/h4-11,16H,1-3H3/t16-/m0/s1
InChIKeyPQUSABBTMDWHLY-INIZCTEOSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594319
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572276
methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6923383
methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
CID 16754218
methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
CID 67378088
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
methyl (1R,3aS,6aR)-1-(2-methylphenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 135067589
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate (CID 56594439) is dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2C)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The InChIKey is PQUSABBTMDWHLY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18O6/c1-12-8-4-5-9-13(12)16-21(22(16,19(25)27-2)20(26)28-3)17(23)14-10-6-7-11-15(14)18(21)24/h4-11,16H,1-3H3/t16-/m0/s1.
What are the key properties of dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate is sourced from PubChem (CID 56594439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).