methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate

C18H30O5Si — CID 102235684

IUPACmethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate
SMILESCOC(=O)CC1C=CC=C(CC(CC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C18H30O5Si/c1-18(2,3)24(5,6)23-16(10-11-19)12-14-8-7-9-15(22-14)13-17(20)21-4/h7-9,11,15-16H,10,12-13H2,1-6H3
InChIKeyZSLGXXLNPTVYKM-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.76
Rot. Bonds8

About methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate

methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate (PubChem CID 102235684) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate
PubChem CID102235684
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Namemethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate
SMILESCOC(=O)CC1C=CC=C(CC(CC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C18H30O5Si/c1-18(2,3)24(5,6)23-16(10-11-19)12-14-8-7-9-15(22-14)13-17(20)21-4/h7-9,11,15-16H,10,12-13H2,1-6H3
InChIKeyZSLGXXLNPTVYKM-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.76
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

2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
CID 134957302
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
CID 10873544
[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate
CID 11016781
methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate
CID 102429501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate?
The IUPAC name of methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate (CID 102235684) is methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate?
The canonical SMILES for methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate is COC(=O)CC1C=CC=C(CC(CC=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate?
The InChIKey is ZSLGXXLNPTVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-18(2,3)24(5,6)23-16(10-11-19)12-14-8-7-9-15(22-14)13-17(20)21-4/h7-9,11,15-16H,10,12-13H2,1-6H3.
What are the key properties of methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate?
methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate has a molecular weight of 354.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate is sourced from PubChem (CID 102235684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).