(1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

C16H30O3Si — CID 172571424

IUPAC(1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC1=O)O2
InChIInChI=1S/C16H30O3Si/c1-11(2)16-10-13(15(6,19-16)9-12(16)17)18-20(7,8)14(3,4)5/h11,13H,9-10H2,1-8H3/t13-,15+,16-/m1/s1
InChIKeyYXTHPNFSKYNVLP-VNQPRFMTSA-N
MW298.50 g/mol
LogP3.92
Rot. Bonds3

About (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 172571424) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID172571424
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC1=O)O2
InChIInChI=1S/C16H30O3Si/c1-11(2)16-10-13(15(6,19-16)9-12(16)17)18-20(7,8)14(3,4)5/h11,13H,9-10H2,1-8H3/t13-,15+,16-/m1/s1
InChIKeyYXTHPNFSKYNVLP-VNQPRFMTSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (CID 172571424) is (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC1=O)O2.
What is the InChIKey of (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is YXTHPNFSKYNVLP-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-11(2)16-10-13(15(6,19-16)9-12(16)17)18-20(7,8)14(3,4)5/h11,13H,9-10H2,1-8H3/t13-,15+,16-/m1/s1.
What are the key properties of (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 298.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 172571424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).