ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate

C29H58O9Si2 — CID 11958171

IUPACethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@]2(C)[C@H](OCOC)[C@@H]1O
InChIInChI=1S/C29H58O9Si2/c1-14-33-24(30)18-22-25(31)26(34-19-32-9)29(8)23(36-22)17-21(38-40(12,13)28(5,6)7)20(37-29)15-16-35-39(10,11)27(2,3)4/h20-23,25-26,31H,14-19H2,1-13H3/t20-,21+,22+,23-,25+,26+,29-/m0/s1
InChIKeyURBJVXMUDQPJRI-MEXVONQQSA-N
MW606.95 g/mol
LogP5.41
Rot. Bonds12

About ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate

ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate (PubChem CID 11958171) has the molecular formula C29H58O9Si2 and a molecular weight of 606.95 g/mol. Its IUPAC name is ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
PubChem CID11958171
Molecular FormulaC29H58O9Si2
Molecular Weight606.95 g/mol
Exact Mass606.36
IUPAC Nameethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@]2(C)[C@H](OCOC)[C@@H]1O
InChIInChI=1S/C29H58O9Si2/c1-14-33-24(30)18-22-25(31)26(34-19-32-9)29(8)23(36-22)17-21(38-40(12,13)28(5,6)7)20(37-29)15-16-35-39(10,11)27(2,3)4/h20-23,25-26,31H,14-19H2,1-13H3/t20-,21+,22+,23-,25+,26+,29-/m0/s1
InChIKeyURBJVXMUDQPJRI-MEXVONQQSA-N
XLogP5.41
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.95
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate with MolForge

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Related Compounds

2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methoxycarbonyl-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 10629380
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302
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
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 134872540
[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
CID 134882617
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
CID 18631380
2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
CID 22844828
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58166234
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-6-[(2S,3R,6R)-3-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58166296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate (CID 11958171) is ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate is CCOC(=O)C[C@H]1O[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[C@]2(C)[C@H](OCOC)[C@@H]1O.
What is the InChIKey of ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
The InChIKey is URBJVXMUDQPJRI-MEXVONQQSA-N. The full InChI is InChI=1S/C29H58O9Si2/c1-14-33-24(30)18-22-25(31)26(34-19-32-9)29(8)23(36-22)17-21(38-40(12,13)28(5,6)7)20(37-29)15-16-35-39(10,11)27(2,3)4/h20-23,25-26,31H,14-19H2,1-13H3/t20-,21+,22+,23-,25+,26+,29-/m0/s1.
What are the key properties of ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate?
ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate has a molecular weight of 606.95 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate is sourced from PubChem (CID 11958171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).