(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C16H30O2Si — CID 11808158

IUPAC(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-8-7-11-16(4)12(13)9-10-14(16)17/h12-13H,7-11H2,1-6H3/t12-,13-,16-/m0/s1
InChIKeyOAGVUFVTPQELNZ-XEZPLFJOSA-N
MW282.50 g/mol
LogP4.55
Rot. Bonds2

About (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 11808158) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID11808158
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-8-7-11-16(4)12(13)9-10-14(16)17/h12-13H,7-11H2,1-6H3/t12-,13-,16-/m0/s1
InChIKeyOAGVUFVTPQELNZ-XEZPLFJOSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-[(1R,3aR,4S,7aR)-4-(tert-butyl-dimethylsilanyloxy)-7a-methyl-octahydro-inden-1-yl]-propan-1-al
CID 10853465
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 10687463
(1R,3aR,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11174748
(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 156904489
(2S)-2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluoropropanal
CID 88317756
(2R)-2-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluoropropanal
CID 88318090
1-((1S,3AR,4S,7AS)-7A-Methyl-4-((triethylsilyl)oxy)octahydro-1H-inden-1-YL)ethan-1-one
CID 10543019
(1R,3aR,7aR)-1-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 49857312
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58907925
(3S)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 89068573
(1S,3aS,4S,7aS)-1-(tert-butoxy)-4-{3-[(tert-butyldimethylsilyl)oxy]propyl}-7a-methyl-octahydro-1H-inden-5-one
CID 15098340
(1aR,1bS,5aR,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,5,5a,6,6a-octahydrocyclopropa[a]inden-4-one
CID 53243683

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 11808158) is (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is OAGVUFVTPQELNZ-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-13-8-7-11-16(4)12(13)9-10-14(16)17/h12-13H,7-11H2,1-6H3/t12-,13-,16-/m0/s1.
What are the key properties of (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 11808158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).