[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate

C29H47F3O9SSi — CID 11614428

IUPAC[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate
SMILESCOc1ccc(COCCC[C@@H]2O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@@]3(C)C[C@@]2(C)O)cc1
InChIInChI=1S/C29H47F3O9SSi/c1-26(2,3)43(7,8)41-22-16-25-28(5,40-23(22)18-38-42(34,35)29(30,31)32)19-27(4,33)24(39-25)10-9-15-37-17-20-11-13-21(36-6)14-12-20/h11-14,22-25,33H,9-10,15-19H2,1-8H3/t22-,23+,24-,25+,27+,28-/m0/s1
InChIKeyJGVAPLPULGWSAL-IGBPYXIFSA-N
MW656.83 g/mol
LogP5.70
Rot. Bonds12

About [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate

[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate (PubChem CID 11614428) has the molecular formula C29H47F3O9SSi and a molecular weight of 656.83 g/mol. Its IUPAC name is [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate
PubChem CID11614428
Molecular FormulaC29H47F3O9SSi
Molecular Weight656.83 g/mol
Exact Mass656.27
IUPAC Name[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate
SMILESCOc1ccc(COCCC[C@@H]2O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@@]3(C)C[C@@]2(C)O)cc1
InChIInChI=1S/C29H47F3O9SSi/c1-26(2,3)43(7,8)41-22-16-25-28(5,40-23(22)18-38-42(34,35)29(30,31)32)19-27(4,33)24(39-25)10-9-15-37-17-20-11-13-21(36-6)14-12-20/h11-14,22-25,33H,9-10,15-19H2,1-8H3/t22-,23+,24-,25+,27+,28-/m0/s1
InChIKeyJGVAPLPULGWSAL-IGBPYXIFSA-N
XLogP5.70
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11592732
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(1S,3R,8S,10R,12S,14S)-6-[[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-ol
CID 16720256
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973
N-but-3-enyl-N-[2-[(1S,5S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-1-[8-[(4-methoxyphenyl)methoxy]octyl]-4-oxo-3-azabicyclo[3.3.1]nonan-6-yl]ethyl]benzenesulfonamide
CID 177401441
tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane
CID 11212530
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate (CID 11614428) is [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate is COc1ccc(COCCC[C@@H]2O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O[C@@]3(C)C[C@@]2(C)O)cc1.
What is the InChIKey of [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate?
The InChIKey is JGVAPLPULGWSAL-IGBPYXIFSA-N. The full InChI is InChI=1S/C29H47F3O9SSi/c1-26(2,3)43(7,8)41-22-16-25-28(5,40-23(22)18-38-42(34,35)29(30,31)32)19-27(4,33)24(39-25)10-9-15-37-17-20-11-13-21(36-6)14-12-20/h11-14,22-25,33H,9-10,15-19H2,1-8H3/t22-,23+,24-,25+,27+,28-/m0/s1.
What are the key properties of [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate?
[(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate has a molecular weight of 656.83 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,6R,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 11614428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).