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

C19H38O3Si — CID 10947879

IUPAC1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
SMILESCCC(=O)C[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]1C
InChIInChI=1S/C19H38O3Si/c1-11-15(20)12-16-14(4)17(13(2)3)22-23(21-16,18(5,6)7)19(8,9)10/h13-14,16-17H,11-12H2,1-10H3/t14-,16+,17+/m0/s1
InChIKeyMMAOCLKETSMIMA-USXIJHARSA-N
MW342.60 g/mol
LogP5.47
Rot. Bonds4

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

1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one (PubChem CID 10947879) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one.

Molecular Properties

Compound Name1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
PubChem CID10947879
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Name1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
SMILESCCC(=O)C[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]1C
InChIInChI=1S/C19H38O3Si/c1-11-15(20)12-16-14(4)17(13(2)3)22-23(21-16,18(5,6)7)19(8,9)10/h13-14,16-17H,11-12H2,1-10H3/t14-,16+,17+/m0/s1
InChIKeyMMAOCLKETSMIMA-USXIJHARSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one
CID 134887200
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
(6R,7S,8R)-6-hydroxy-7,9-dimethyl-8-triethylsilyloxydecane-2,4-dione
CID 11152128
(7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9-dimethyldecane-2,4-dione
CID 11462076
(5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
CID 15202433
(5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2,6,8-tetramethylnonan-3-one
CID 15202434
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202437
(4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202438
(5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnonan-2-one
CID 132501472
(2S,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134930905
(2R,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134930906

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one?
The IUPAC name of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one (CID 10947879) is 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-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-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one?
The canonical SMILES for 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one is CCC(=O)C[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]1C.
What is the InChIKey of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one?
The InChIKey is MMAOCLKETSMIMA-USXIJHARSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-11-15(20)12-16-14(4)17(13(2)3)22-23(21-16,18(5,6)7)19(8,9)10/h13-14,16-17H,11-12H2,1-10H3/t14-,16+,17+/m0/s1.
What are the key properties of 1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one?
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one has a molecular weight of 342.60 g/mol, XLogP of 5.47, 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-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one is sourced from PubChem (CID 10947879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).