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

C17H30O3Si — CID 101160564

IUPAC(1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCC[C@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H30O3Si/c1-7-8-9-12-13-10-11-14(19-13)16(15(12)18)20-21(5,6)17(2,3)4/h10-14,16H,7-9H2,1-6H3/t12-,13+,14-,16+/m1/s1
InChIKeyGOSFBEGZPLZTQA-CTASWTNQSA-N
MW310.51 g/mol
LogP4.09
Rot. Bonds5

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

(1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 101160564) has the molecular formula C17H30O3Si and a molecular weight of 310.51 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID101160564
Molecular FormulaC17H30O3Si
Molecular Weight310.51 g/mol
Exact Mass310.20
IUPAC Name(1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCC[C@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H30O3Si/c1-7-8-9-12-13-10-11-14(19-13)16(15(12)18)20-21(5,6)17(2,3)4/h10-14,16H,7-9H2,1-6H3/t12-,13+,14-,16+/m1/s1
InChIKeyGOSFBEGZPLZTQA-CTASWTNQSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11393178
(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,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
(1S,2R,5S)-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101073662
(1R,2S,4R,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101267984
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
CID 102146558
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 134940029
(1R,2R,4S,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068049
(1S,2R,5S)-1,5-dimethyl-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068294
(1S,5S)-2-tri(propan-2-yl)silyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068295
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 101160564) is (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCCC[C@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is GOSFBEGZPLZTQA-CTASWTNQSA-N. The full InChI is InChI=1S/C17H30O3Si/c1-7-8-9-12-13-10-11-14(19-13)16(15(12)18)20-21(5,6)17(2,3)4/h10-14,16H,7-9H2,1-6H3/t12-,13+,14-,16+/m1/s1.
What are the key properties of (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 310.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 101160564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).