5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione

C17H22O4 — CID 625855

IUPAC5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCC1(C)CC(=O)C2(CC3=C(CC(C)(C)CC3=O)O2)C(=O)C1
InChIInChI=1S/C17H22O4/c1-15(2)6-11(18)10-5-17(21-12(10)7-15)13(19)8-16(3,4)9-14(17)20/h5-9H2,1-4H3
InChIKeyGOFLAKVFQSCOEQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.75
Rot. Bonds

About 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione

5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (PubChem CID 625855) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.

Molecular Properties

Compound Name5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
PubChem CID625855
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCC1(C)CC(=O)C2(CC3=C(CC(C)(C)CC3=O)O2)C(=O)C1
InChIInChI=1S/C17H22O4/c1-15(2)6-11(18)10-5-17(21-12(10)7-15)13(19)8-16(3,4)9-14(17)20/h5-9H2,1-4H3
InChIKeyGOFLAKVFQSCOEQ-UHFFFAOYSA-N
XLogP2.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The IUPAC name of 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (CID 625855) is 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.
What is the SMILES notation for 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The canonical SMILES for 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is CC1(C)CC(=O)C2(CC3=C(CC(C)(C)CC3=O)O2)C(=O)C1.
What is the InChIKey of 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The InChIKey is GOFLAKVFQSCOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-15(2)6-11(18)10-5-17(21-12(10)7-15)13(19)8-16(3,4)9-14(17)20/h5-9H2,1-4H3.
What are the key properties of 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione has a molecular weight of 290.36 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is sourced from PubChem (CID 625855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).