dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate

C25H24O6 — CID 56594319

IUPACdimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(C(C)(C)C)cc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H24O6/c1-23(2,3)15-12-10-14(11-13-15)18-24(25(18,21(28)30-4)22(29)31-5)19(26)16-8-6-7-9-17(16)20(24)27/h6-13,18H,1-5H3
InChIKeyZDMLZCFGJWZSRC-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.48
Rot. Bonds3

About dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate

dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate (PubChem CID 56594319) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
PubChem CID56594319
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Namedimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(c2ccc(C(C)(C)C)cc2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H24O6/c1-23(2,3)15-12-10-14(11-13-15)18-24(25(18,21(28)30-4)22(29)31-5)19(26)16-8-6-7-9-17(16)20(24)27/h6-13,18H,1-5H3
InChIKeyZDMLZCFGJWZSRC-UHFFFAOYSA-N
XLogP3.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.48
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
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
CID 16754218
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
CID 7053675
[2-(4-tert-butylphenyl)cyclopropyl] acetate
CID 175297807
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017558

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate (CID 56594319) is dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(c2ccc(C(C)(C)C)cc2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
The InChIKey is ZDMLZCFGJWZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-23(2,3)15-12-10-14(11-13-15)18-24(25(18,21(28)30-4)22(29)31-5)19(26)16-8-6-7-9-17(16)20(24)27/h6-13,18H,1-5H3.
What are the key properties of dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate?
dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate is sourced from PubChem (CID 56594319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).