4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one

C20H40O8Si — CID 5255891

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCOCCOCOC(C)(CO)C(CC1CC(=O)OC1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O8Si/c1-19(2,3)29(6,7)28-17(10-15-11-18(23)27-16(15)12-21)20(4,13-22)26-14-25-9-8-24-5/h15-17,21-22H,8-14H2,1-7H3
InChIKeyJIIISPSFWIXOFL-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.08
Rot. Bonds13

About 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one

4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one (PubChem CID 5255891) has the molecular formula C20H40O8Si and a molecular weight of 436.62 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one
PubChem CID5255891
Molecular FormulaC20H40O8Si
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCOCCOCOC(C)(CO)C(CC1CC(=O)OC1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O8Si/c1-19(2,3)29(6,7)28-17(10-15-11-18(23)27-16(15)12-21)20(4,13-22)26-14-25-9-8-24-5/h15-17,21-22H,8-14H2,1-7H3
InChIKeyJIIISPSFWIXOFL-UHFFFAOYSA-N
XLogP2.08
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
ethyl 2-[(1R,5R,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472100
ethyl 2-[(1R,5R,6R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472101
ethyl 2-[(1R,5R,6S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472102
ethyl 2-[(1R,5R,6S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472103
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 134901494
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
CID 134932846
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxy-5-triethylsilyloxypentanoate
CID 134971266
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 134971288
ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
CID 134974932
methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 135012656
tert-butyl (2R,5S,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-2,7-dihydroxy-2,6-dimethyl-10-oxabicyclo[5.2.1]decane-8-carboxylate
CID 135013981

Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one (CID 5255891) is 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one is COCCOCOC(C)(CO)C(CC1CC(=O)OC1CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is JIIISPSFWIXOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O8Si/c1-19(2,3)29(6,7)28-17(10-15-11-18(23)27-16(15)12-21)20(4,13-22)26-14-25-9-8-24-5/h15-17,21-22H,8-14H2,1-7H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one?
4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 436.62 g/mol, XLogP of 2.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 5255891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).