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

C21H15ClO6 — CID 56594577

IUPACdimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2Cl)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15ClO6/c1-27-18(25)21(19(26)28-2)15(13-9-5-6-10-14(13)22)20(21)16(23)11-7-3-4-8-12(11)17(20)24/h3-10,15H,1-2H3/t15-/m0/s1
InChIKeyDMTLOJRINFNVBI-HNNXBMFYSA-N
MW398.80 g/mol
LogP2.84
Rot. Bonds3

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

dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate (PubChem CID 56594577) has the molecular formula C21H15ClO6 and a molecular weight of 398.80 g/mol. Its IUPAC name is dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
PubChem CID56594577
Molecular FormulaC21H15ClO6
Molecular Weight398.80 g/mol
Exact Mass398.06
IUPAC Namedimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](c2ccccc2Cl)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H15ClO6/c1-27-18(25)21(19(26)28-2)15(13-9-5-6-10-14(13)22)20(21)16(23)11-7-3-4-8-12(11)17(20)24/h3-10,15H,1-2H3/t15-/m0/s1
InChIKeyDMTLOJRINFNVBI-HNNXBMFYSA-N
XLogP2.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 52.84
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-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594439
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 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
CID 67378088
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
CID 46915328
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
CID 25294516
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
CID 16754218
methyl (1aS,7bS)-4-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
CID 99942437

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate (CID 56594577) is dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2Cl)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The InChIKey is DMTLOJRINFNVBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H15ClO6/c1-27-18(25)21(19(26)28-2)15(13-9-5-6-10-14(13)22)20(21)16(23)11-7-3-4-8-12(11)17(20)24/h3-10,15H,1-2H3/t15-/m0/s1.
What are the key properties of dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate has a molecular weight of 398.80 g/mol, XLogP of 2.84, 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-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate is sourced from PubChem (CID 56594577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).