1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone

C16H30O2Si — CID 18606836

IUPAC1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-11(17)15-13-8-7-12(9-13)14(15)10-18-19(5,6)16(2,3)4/h12-15H,7-10H2,1-6H3/t12-,13+,14-,15-/m0/s1
InChIKeyLGLVDMHAXNDSAB-XGUBFFRZSA-N
MW282.50 g/mol
LogP4.26
Rot. Bonds4

About 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone

1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 18606836) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID18606836
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-11(17)15-13-8-7-12(9-13)14(15)10-18-19(5,6)16(2,3)4/h12-15H,7-10H2,1-6H3/t12-,13+,14-,15-/m0/s1
InChIKeyLGLVDMHAXNDSAB-XGUBFFRZSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
trans-(2S,3R)-2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methylcyclopentan-1-one
CID 134872905
1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
CID 135005522
Bicyclo[2.2.1]heptan-2-one, 7-[3-(t-butyldimethylsilyloxy)propyl]-
CID 614379
(1R,4R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]bicyclo[2.2.1]heptan-2-one
CID 10037970
7-Butyl-5-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]heptan-2-one
CID 12537133
1-[(1R,2R,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone
CID 18606837
7a-methyl-1-(1-triethylsilyloxypropan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 23517391
(1R,3aR,7aR)-1-[(2R)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58987873
3-Acetyl-6-[methoxy(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 59651427
1-Trimethylsilylpropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59893678

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone (CID 18606836) is 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is LGLVDMHAXNDSAB-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11(17)15-13-8-7-12(9-13)14(15)10-18-19(5,6)16(2,3)4/h12-15H,7-10H2,1-6H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 282.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 18606836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).