1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

C15H28O3Si — CID 10850650

IUPAC1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C15H28O3Si/c1-10(16)11-8-12-15(5,17-12)13(9-11)18-19(6,7)14(2,3)4/h11-13H,8-9H2,1-7H3/t11-,12-,13+,15-/m1/s1
InChIKeyTWDFTXZIDOCAKG-GUIRCDHDSA-N
MW284.47 g/mol
LogP3.53
Rot. Bonds3

About 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone

1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone (PubChem CID 10850650) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
PubChem CID10850650
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C15H28O3Si/c1-10(16)11-8-12-15(5,17-12)13(9-11)18-19(6,7)14(2,3)4/h11-13H,8-9H2,1-7H3/t11-,12-,13+,15-/m1/s1
InChIKeyTWDFTXZIDOCAKG-GUIRCDHDSA-N
XLogP3.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,6S)-5-oxo-2-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetaldehyde
CID 146166842
Methyl 3,4-epoxy-4-trimethylsilylmethylcyclohexyl ketone
CID 101624336
2-[(1S,3S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetic acid
CID 151302874
methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461759
methyl (1R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461761
1-[(1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 173602753
(1aR,2aS,5aS,6S,6aS)-1a-methyl-6-triethylsilyloxy-2,2a,5,5a,6,6a-hexahydrooxireno[2,3-f][1]benzofuran-4-one
CID 10924515
(1R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11334354
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101272164
(1S,3S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101555238
1-[5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 160434434

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
The IUPAC name of 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone (CID 10850650) is 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone is CC(=O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]2C1.
What is the InChIKey of 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
The InChIKey is TWDFTXZIDOCAKG-GUIRCDHDSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-10(16)11-8-12-15(5,17-12)13(9-11)18-19(6,7)14(2,3)4/h11-13H,8-9H2,1-7H3/t11-,12-,13+,15-/m1/s1.
What are the key properties of 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone?
1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone has a molecular weight of 284.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone is sourced from PubChem (CID 10850650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).