1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one

C16H32O2Si — CID 102372351

IUPAC1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)[C@H](C)[C@@H]1C
InChIInChI=1S/C16H32O2Si/c1-11(17)10-14-12(2)13(3)19(18-14,15(4,5)6)16(7,8)9/h12-14H,10H2,1-9H3/t12-,13+,14-/m0/s1
InChIKeyJHBOMQYMAIVTNG-MJBXVCDLSA-N
MW284.52 g/mol
LogP4.94
Rot. Bonds2

About 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one

1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one (PubChem CID 102372351) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one
PubChem CID102372351
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Name1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)[C@H](C)[C@@H]1C
InChIInChI=1S/C16H32O2Si/c1-11(17)10-14-12(2)13(3)19(18-14,15(4,5)6)16(7,8)9/h12-14H,10H2,1-9H3/t12-,13+,14-/m0/s1
InChIKeyJHBOMQYMAIVTNG-MJBXVCDLSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 54.94
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

[(3S,4S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl] acetate
CID 134856615
1-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]propan-2-one
CID 11008386
1-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 57129266
1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 25052644
1-(3,4,5,6-tetrahydroxyoxan-2-yl)propan-2-one
CID 142408059
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 129131488
dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate
CID 102165587
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196
1-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-one
CID 68584610
1-(oxiran-2-yl)propan-2-one
CID 15110788
1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 102214632

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one?
The IUPAC name of 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one (CID 102372351) is 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one?
The canonical SMILES for 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one is CC(=O)C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)[C@H](C)[C@@H]1C.
What is the InChIKey of 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one?
The InChIKey is JHBOMQYMAIVTNG-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-11(17)10-14-12(2)13(3)19(18-14,15(4,5)6)16(7,8)9/h12-14H,10H2,1-9H3/t12-,13+,14-/m0/s1.
What are the key properties of 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one?
1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one has a molecular weight of 284.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]propan-2-one is sourced from PubChem (CID 102372351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).