(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C21H36O4Si — CID 46919260

IUPAC(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC(=O)C[C@@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C21H36O4Si/c1-10-15(22)13-16-17(23)18(24-26(8,9)19(4,5)6)21(14(2)3)12-11-20(16,7)25-21/h11-12,14,16,18H,10,13H2,1-9H3/t16-,18-,20-,21-/m1/s1
InChIKeyUSMLPKAYFVXVKQ-KRZXBLKESA-N
MW380.60 g/mol
LogP4.68
Rot. Bonds6

About (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 46919260) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID46919260
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC(=O)C[C@@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C21H36O4Si/c1-10-15(22)13-16-17(23)18(24-26(8,9)19(4,5)6)21(14(2)3)12-11-20(16,7)25-21/h11-12,14,16,18H,10,13H2,1-9H3/t16-,18-,20-,21-/m1/s1
InChIKeyUSMLPKAYFVXVKQ-KRZXBLKESA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 10623096
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919259
(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 46919353
(1R,2S,4R,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101267984
(1R,2R,4S,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068049
(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068311
(2S,4R,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068312
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 11178233
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]acetaldehyde
CID 90750777
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 145782105
methyl 3-[(1S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
CID 11142780
(1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101160564

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 46919260) is (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCC(=O)C[C@@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(C)C)C=C[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is USMLPKAYFVXVKQ-KRZXBLKESA-N. The full InChI is InChI=1S/C21H36O4Si/c1-10-15(22)13-16-17(23)18(24-26(8,9)19(4,5)6)21(14(2)3)12-11-20(16,7)25-21/h11-12,14,16,18H,10,13H2,1-9H3/t16-,18-,20-,21-/m1/s1.
What are the key properties of (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 380.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 46919260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).