3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione

C21H28O2 — CID 584253

IUPAC3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione
SMILESCC1=CC2C(C3C=CC2(C)C(=O)C3(C)C)C(C)(C)C12CCC2=O
InChIInChI=1S/C21H28O2/c1-12-11-14-16(19(4,5)21(12)10-8-15(21)22)13-7-9-20(14,6)17(23)18(13,2)3/h7,9,11,13-14,16H,8,10H2,1-6H3
InChIKeyNNHRTHPXQSJCDK-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.36
Rot. Bonds

About 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione

3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione (PubChem CID 584253) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione.

Molecular Properties

Compound Name3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione
PubChem CID584253
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione
SMILESCC1=CC2C(C3C=CC2(C)C(=O)C3(C)C)C(C)(C)C12CCC2=O
InChIInChI=1S/C21H28O2/c1-12-11-14-16(19(4,5)21(12)10-8-15(21)22)13-7-9-20(14,6)17(23)18(13,2)3/h7,9,11,13-14,16H,8,10H2,1-6H3
InChIKeyNNHRTHPXQSJCDK-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione with MolForge

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Related Compounds

(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 98405885
(1S,2S,3R,7R,8R,10R)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 16753193
(1R,2R,7R,8R,10R)-4,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-3,5,11-trien-9-one
CID 124807724
2,2,6-trimethyltricyclo[4.3.0.01,3]non-4-en-7-one
CID 577061
(6-acetyloxy-1,4,6,9-tetramethyl-5,10-dioxo-9-tricyclo[6.2.2.02,7]dodeca-3,11-dienyl) acetate
CID 5248293
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
2-methyl-2-methylsulfanyl-3,3-diphenylcyclopentan-1-one
CID 86187110
(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
CID 11990875
(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 86018488
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113

Frequently Asked Questions

What is the IUPAC name of 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione?
The IUPAC name of 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione (CID 584253) is 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione.
What is the SMILES notation for 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione?
The canonical SMILES for 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione is CC1=CC2C(C3C=CC2(C)C(=O)C3(C)C)C(C)(C)C12CCC2=O.
What is the InChIKey of 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione?
The InChIKey is NNHRTHPXQSJCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-12-11-14-16(19(4,5)21(12)10-8-15(21)22)13-7-9-20(14,6)17(23)18(13,2)3/h7,9,11,13-14,16H,8,10H2,1-6H3.
What are the key properties of 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione?
3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione has a molecular weight of 312.45 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',5',8',10',10'-hexamethylspiro[cyclobutane-2,4'-tricyclo[6.2.2.02,7]dodeca-5,11-diene]-1,9'-dione is sourced from PubChem (CID 584253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).