1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one

C19H36O3Si — CID 11067794

IUPAC1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one
SMILESC/C=C/[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)CC)[C@@H]1C
InChIInChI=1S/C19H36O3Si/c1-10-12-16-14(3)17(13-15(20)11-2)22-23(21-16,18(4,5)6)19(7,8)9/h10,12,14,16-17H,11,13H2,1-9H3/b12-10+/t14-,16-,17-/m1/s1
InChIKeyWAFPBJWFKAHWPP-OHVBZBGNSA-N
MW340.58 g/mol
LogP5.39
Rot. Bonds4

About 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one

1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one (PubChem CID 11067794) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one.

Molecular Properties

Compound Name1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one
PubChem CID11067794
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one
SMILESC/C=C/[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)CC)[C@@H]1C
InChIInChI=1S/C19H36O3Si/c1-10-12-16-14(3)17(13-15(20)11-2)22-23(21-16,18(4,5)6)19(7,8)9/h10,12,14,16-17H,11,13H2,1-9H3/b12-10+/t14-,16-,17-/m1/s1
InChIKeyWAFPBJWFKAHWPP-OHVBZBGNSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.39
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'}

Analyze 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-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

Related Compounds

2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoyl]cyclopentan-1-one
CID 11529682
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
2-[(E,2S,3R)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 44516375
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
2-[(E,2R,3S)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 135019356
2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019853
2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
CID 135019914
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]cyclohexan-1-one
CID 10833676
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]cyclohexan-1-one
CID 19042234
3-[3-[Tert-butyl(dimethyl)silyl]oxydec-1-enyl]cyclohexan-1-one
CID 53918542

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one?
The IUPAC name of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one (CID 11067794) is 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one.
What is the SMILES notation for 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one?
The canonical SMILES for 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one is C/C=C/[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)CC)[C@@H]1C.
What is the InChIKey of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one?
The InChIKey is WAFPBJWFKAHWPP-OHVBZBGNSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-10-12-16-14(3)17(13-15(20)11-2)22-23(21-16,18(4,5)6)19(7,8)9/h10,12,14,16-17H,11,13H2,1-9H3/b12-10+/t14-,16-,17-/m1/s1.
What are the key properties of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one?
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one has a molecular weight of 340.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]butan-2-one is sourced from PubChem (CID 11067794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).