4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione

C21H28O2 — CID 90181189

IUPAC4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O
InChIInChI=1S/C21H28O2/c1-19(2,3)13-9-10-14(20(4,5)6)16-15(13)17(22)21(18(16)23)11-7-8-12-21/h9-10H,7-8,11-12H2,1-6H3
InChIKeyIOYALGRIZQTYNA-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.22
Rot. Bonds

About 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione

4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione (PubChem CID 90181189) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione
PubChem CID90181189
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O
InChIInChI=1S/C21H28O2/c1-19(2,3)13-9-10-14(20(4,5)6)16-15(13)17(22)21(18(16)23)11-7-8-12-21/h9-10H,7-8,11-12H2,1-6H3
InChIKeyIOYALGRIZQTYNA-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione?
The IUPAC name of 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione (CID 90181189) is 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione.
What is the SMILES notation for 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione?
The canonical SMILES for 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione is CC(C)(C)c1ccc(C(C)(C)C)c2c1C(=O)C1(CCCC1)C2=O.
What is the InChIKey of 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione?
The InChIKey is IOYALGRIZQTYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-19(2,3)13-9-10-14(20(4,5)6)16-15(13)17(22)21(18(16)23)11-7-8-12-21/h9-10H,7-8,11-12H2,1-6H3.
What are the key properties of 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione?
4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione has a molecular weight of 312.45 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4',7'-ditert-butylspiro[cyclopentane-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 90181189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).