(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

C17H32O2Si — CID 11231781

IUPAC(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESC[C@@H]1CC[C@@H]2[C@@H]1CC(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-12-7-9-14-15(12)11-13(18)8-10-16(14)19-20(5,6)17(2,3)4/h12,14-16H,7-11H2,1-6H3/t12-,14-,15-,16-/m1/s1
InChIKeyMCGIPOXNHXOWPI-DTZQCDIJSA-N
MW296.53 g/mol
LogP4.79
Rot. Bonds2

About (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one

(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (PubChem CID 11231781) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
PubChem CID11231781
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
SMILESC[C@@H]1CC[C@@H]2[C@@H]1CC(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-12-7-9-14-15(12)11-13(18)8-10-16(14)19-20(5,6)17(2,3)4/h12,14-16H,7-11H2,1-6H3/t12-,14-,15-,16-/m1/s1
InChIKeyMCGIPOXNHXOWPI-DTZQCDIJSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one with MolForge

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Related Compounds

(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10357243
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10238602
tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The IUPAC name of (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one (CID 11231781) is (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one.
What is the SMILES notation for (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The canonical SMILES for (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is C[C@@H]1CC[C@@H]2[C@@H]1CC(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
The InChIKey is MCGIPOXNHXOWPI-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-12-7-9-14-15(12)11-13(18)8-10-16(14)19-20(5,6)17(2,3)4/h12,14-16H,7-11H2,1-6H3/t12-,14-,15-,16-/m1/s1.
What are the key properties of (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one?
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one has a molecular weight of 296.53 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one is sourced from PubChem (CID 11231781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).