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

C18H32O3Si — CID 135068311

IUPAC(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-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)C2(C)C=C[C@H]1O2
InChIInChI=1S/C18H32O3Si/c1-8-9-10-13-14-11-12-18(5,20-14)16(15(13)19)21-22(6,7)17(2,3)4/h11-14,16H,8-10H2,1-7H3/t13-,14+,16-,18?/m0/s1
InChIKeyMNPSIUXOJCPHQX-SDUBRBAJSA-N
MW324.54 g/mol
LogP4.48
Rot. Bonds5

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

(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 135068311) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID135068311
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-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)C2(C)C=C[C@H]1O2
InChIInChI=1S/C18H32O3Si/c1-8-9-10-13-14-11-12-18(5,20-14)16(15(13)19)21-22(6,7)17(2,3)4/h11-14,16H,8-10H2,1-7H3/t13-,14+,16-,18?/m0/s1
InChIKeyMNPSIUXOJCPHQX-SDUBRBAJSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.48
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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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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (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) is (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-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)C2(C)C=C[C@H]1O2.
What is the InChIKey of (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MNPSIUXOJCPHQX-SDUBRBAJSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-8-9-10-13-14-11-12-18(5,20-14)16(15(13)19)21-22(6,7)17(2,3)4/h11-14,16H,8-10H2,1-7H3/t13-,14+,16-,18?/m0/s1.
What are the key properties of (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 324.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 135068311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).