1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one

C20H38O3Si — CID 46896241

IUPAC1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CC[C@@]1(C)O[C@]2(C)CC[C@H]1[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-14(2)16(21)11-13-19(6)15-10-12-20(7,23-19)17(15)22-24(8,9)18(3,4)5/h14-15,17H,10-13H2,1-9H3/t15-,17+,19+,20+/m0/s1
InChIKeyJSYSMNSGXNKTLW-JQERWDHBSA-N
MW354.61 g/mol
LogP5.34
Rot. Bonds6

About 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one

1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one (PubChem CID 46896241) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one
PubChem CID46896241
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)CC[C@@]1(C)O[C@]2(C)CC[C@H]1[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-14(2)16(21)11-13-19(6)15-10-12-20(7,23-19)17(15)22-24(8,9)18(3,4)5/h14-15,17H,10-13H2,1-9H3/t15-,17+,19+,20+/m0/s1
InChIKeyJSYSMNSGXNKTLW-JQERWDHBSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one with MolForge

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Related Compounds

tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
CID 170702891
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 11044870
tert-butyl-dimethyl-(1-methyl-4-propan-2-ylcyclohexyl)oxysilane
CID 22447738
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300
dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate
CID 68572098
[(2S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 2,2-dimethylpropanoate
CID 68939165
1-O-[(5R,8R,9S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-O-propan-2-yl butanedioate
CID 174093596
ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one?
The IUPAC name of 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one (CID 46896241) is 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one?
The canonical SMILES for 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one is CC(C)C(=O)CC[C@@]1(C)O[C@]2(C)CC[C@H]1[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one?
The InChIKey is JSYSMNSGXNKTLW-JQERWDHBSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-14(2)16(21)11-13-19(6)15-10-12-20(7,23-19)17(15)22-24(8,9)18(3,4)5/h14-15,17H,10-13H2,1-9H3/t15-,17+,19+,20+/m0/s1.
What are the key properties of 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one?
1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one has a molecular weight of 354.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one is sourced from PubChem (CID 46896241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).