(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one

C13H26O3Si — CID 11086444

IUPAC(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one
SMILESC[C@@H]1CCOC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-10-7-8-15-12(14)9-11(10)16-17(5,6)13(2,3)4/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyHYRZFMPNQSIOIK-MNOVXSKESA-N
MW258.43 g/mol
LogP3.35
Rot. Bonds2

About (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one

(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one (PubChem CID 11086444) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one
PubChem CID11086444
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one
SMILESC[C@@H]1CCOC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-10-7-8-15-12(14)9-11(10)16-17(5,6)13(2,3)4/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyHYRZFMPNQSIOIK-MNOVXSKESA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R,6R)-3,5,6-trimethyl-4-triethylsilyloxyoxan-2-one
CID 15547025
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-oxohexanoate
CID 134987536
Ethyl 2-ethyl-3-trimethylsilyloxyvalerate
CID 552933
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxyhexanoate
CID 129404573
Methyl (2R,3R,4S)-3-(tert-butyldimethylsilyloxy)-2,4-dimethylhexanoate
CID 134744518
Ethyl 3-((tert-butyldimethylsilyl)oxy)hexanoate
CID 14264095
(2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.2.0]heptan-7-one
CID 57609727
rel-Ethyl (1R,2S)-2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclopentanecarboxylate
CID 58220969
cis-ethyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 58221011
(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,6-trimethyloxan-2-one
CID 59682256
Ethyl 2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclopentanecarboxylate
CID 67116241
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyloxan-2-one
CID 69535977

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one?
The IUPAC name of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one (CID 11086444) is (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one.
What is the SMILES notation for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one?
The canonical SMILES for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one is C[C@@H]1CCOC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one?
The InChIKey is HYRZFMPNQSIOIK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H26O3Si/c1-10-7-8-15-12(14)9-11(10)16-17(5,6)13(2,3)4/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1.
What are the key properties of (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one?
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one has a molecular weight of 258.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxepan-2-one is sourced from PubChem (CID 11086444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).