9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione

C20H36O3Si — CID 10570034

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
SMILESCC1(C)C(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(=O)C2CCCC21
InChIInChI=1S/C20H36O3Si/c1-19(2,3)24(6,7)23-16-12-9-13-17(21)20(4,5)15-11-8-10-14(15)18(16)22/h14-16H,8-13H2,1-7H3
InChIKeyHMINKNQNSLBLCJ-UHFFFAOYSA-N
MW352.59 g/mol
LogP5.14
Rot. Bonds2

About 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione

9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione (PubChem CID 10570034) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
PubChem CID10570034
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
SMILESCC1(C)C(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(=O)C2CCCC21
InChIInChI=1S/C20H36O3Si/c1-19(2,3)24(6,7)23-16-12-9-13-17(21)20(4,5)15-11-8-10-14(15)18(16)22/h14-16H,8-13H2,1-7H3
InChIKeyHMINKNQNSLBLCJ-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 12013197
(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
CID 10689364
(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
CID 102372590
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one
CID 12013199
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,10,10-trimethylbicyclo[4.3.1]dec-6-en-2-one
CID 101029675
(3aS,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-1,3a,4,5,6,7a-hexahydroindazol-7-one
CID 102133173

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione (CID 10570034) is 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione is CC1(C)C(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(=O)C2CCCC21.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione?
The InChIKey is HMINKNQNSLBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-19(2,3)24(6,7)23-16-12-9-13-17(21)20(4,5)15-11-8-10-14(15)18(16)22/h14-16H,8-13H2,1-7H3.
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione?
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione has a molecular weight of 352.59 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione is sourced from PubChem (CID 10570034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).