tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

C19H36O5Si — CID 11090047

IUPACtert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2O[C@]21C
InChIInChI=1S/C19H36O5Si/c1-16(2,3)23-15(20)12-19(21)11-13(10-14-18(19,7)22-14)24-25(8,9)17(4,5)6/h13-14,21H,10-12H2,1-9H3/t13-,14+,18+,19+/m0/s1
InChIKeyOWCRPDXZSGEIKB-WTVLQJKYSA-N
MW372.58 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 11090047) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID11090047
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Nametert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2O[C@]21C
InChIInChI=1S/C19H36O5Si/c1-16(2,3)23-15(20)12-19(21)11-13(10-14-18(19,7)22-14)24-25(8,9)17(4,5)6/h13-14,21H,10-12H2,1-9H3/t13-,14+,18+,19+/m0/s1
InChIKeyOWCRPDXZSGEIKB-WTVLQJKYSA-N
XLogP3.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate
CID 11090298
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 15720346
tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 11108014
Actinium;methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952271
Methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952272
Methyl 2-(2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952280
methyl (1R,2S,6S)-2-hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 56609974
2-Hydroxy-1-(2-trimethylsilylethynyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 57230238
methyl 2-[(2R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 59879092
methyl 2-[(2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 59879093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 11090047) is tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is CC(C)(C)OC(=O)C[C@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2O[C@]21C.
What is the InChIKey of tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is OWCRPDXZSGEIKB-WTVLQJKYSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-16(2,3)23-15(20)12-19(21)11-13(10-14-18(19,7)22-14)24-25(8,9)17(4,5)6/h13-14,21H,10-12H2,1-9H3/t13-,14+,18+,19+/m0/s1.
What are the key properties of tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 372.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 11090047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).