[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate

C20H40O5Si — CID 10620340

IUPAC[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-15(16(23-8)12-14-24-18(22)19(2,3)4)17(11-13-21)25-26(9,10)20(5,6)7/h13,15-17H,11-12,14H2,1-10H3/t15-,16+,17+/m0/s1
InChIKeyBKYMQRFFTAMNNH-GVDBMIGSSA-N
MW388.62 g/mol
LogP4.60
Rot. Bonds10

About [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate

[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate (PubChem CID 10620340) has the molecular formula C20H40O5Si and a molecular weight of 388.62 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
PubChem CID10620340
Molecular FormulaC20H40O5Si
Molecular Weight388.62 g/mol
Exact Mass388.26
IUPAC Name[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
SMILESCO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-15(16(23-8)12-14-24-18(22)19(2,3)4)17(11-13-21)25-26(9,10)20(5,6)7/h13,15-17H,11-12,14H2,1-10H3/t15-,16+,17+/m0/s1
InChIKeyBKYMQRFFTAMNNH-GVDBMIGSSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
CID 11142047
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptanoate
CID 11514981
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate (CID 10620340) is [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate is CO[C@H](CCOC(=O)C(C)(C)C)[C@H](C)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate?
The InChIKey is BKYMQRFFTAMNNH-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H40O5Si/c1-15(16(23-8)12-14-24-18(22)19(2,3)4)17(11-13-21)25-26(9,10)20(5,6)7/h13,15-17H,11-12,14H2,1-10H3/t15-,16+,17+/m0/s1.
What are the key properties of [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate?
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate has a molecular weight of 388.62 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10620340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).