[(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate

C17H34O7Si — CID 10547692

IUPAC[(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate
SMILESCOC(OC(C)=O)[C@@H](OC)[C@H](OC)[C@H](C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O7Si/c1-12(19)24-16(22-7)15(21-6)14(20-5)13(10-18)11-23-25(8,9)17(2,3)4/h10,13-16H,11H2,1-9H3/t13-,14-,15+,16?/m1/s1
InChIKeyVLWFHOCWFYWZKM-JZWPEALZSA-N
MW378.54 g/mol
LogP2.39
Rot. Bonds11

About [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate

[(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate (PubChem CID 10547692) has the molecular formula C17H34O7Si and a molecular weight of 378.54 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate
PubChem CID10547692
Molecular FormulaC17H34O7Si
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name[(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate
SMILESCOC(OC(C)=O)[C@@H](OC)[C@H](OC)[C@H](C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O7Si/c1-12(19)24-16(22-7)15(21-6)14(20-5)13(10-18)11-23-25(8,9)17(2,3)4/h10,13-16H,11H2,1-9H3/t13-,14-,15+,16?/m1/s1
InChIKeyVLWFHOCWFYWZKM-JZWPEALZSA-N
XLogP2.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S)-3-formyl-1,2,4,5-tetramethoxypentyl] acetate
CID 10731273
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
methyl 3-[2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,2-dimethylpropanoate
CID 178027599
5-[tert-butyl(dimethyl)silyl]oxy-4-methoxypentane-2,3-dione
CID 121003661
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] carbamate
CID 175506306
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
(1-acetyloxy-2-formylbutyl) acetate
CID 87820245
[(2R,3S,4S,5R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl] acetate
CID 52920984
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102073389
[(1R)-1-[(2S,3aR,5R,6aR)-5-[(1R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] acetate
CID 102182234
[(2R,3S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxobutan-2-yl]carbamic acid
CID 87421528

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate?
The IUPAC name of [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate (CID 10547692) is [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate.
What is the SMILES notation for [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate?
The canonical SMILES for [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate is COC(OC(C)=O)[C@@H](OC)[C@H](OC)[C@H](C=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate?
The InChIKey is VLWFHOCWFYWZKM-JZWPEALZSA-N. The full InChI is InChI=1S/C17H34O7Si/c1-12(19)24-16(22-7)15(21-6)14(20-5)13(10-18)11-23-25(8,9)17(2,3)4/h10,13-16H,11H2,1-9H3/t13-,14-,15+,16?/m1/s1.
What are the key properties of [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate?
[(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate has a molecular weight of 378.54 g/mol, XLogP of 2.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3-trimethoxy-5-oxopentyl] acetate is sourced from PubChem (CID 10547692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).