[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate

C40H72O10SSi — CID 10485345

IUPAC[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CO)O2)O1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H72O10SSi/c1-31-20-22-33(23-21-31)51(43,44)50-39(38-27-26-37(49-38)36-25-24-35(48-36)34(42)29-41)19-15-13-11-9-8-10-12-14-17-32(46-30-45-5)18-16-28-47-52(6,7)40(2,3)4/h20-23,32,34-39,41-42H,8-19,24-30H2,1-7H3/t32-,34+,35-,36-,37-,38-,39-/m1/s1
InChIKeyCHQSEACKYDMQRT-HGTHUVABSA-N
MW773.16 g/mol
LogP8.21
Rot. Bonds26

About [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate

[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate (PubChem CID 10485345) has the molecular formula C40H72O10SSi and a molecular weight of 773.16 g/mol. Its IUPAC name is [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate
PubChem CID10485345
Molecular FormulaC40H72O10SSi
Molecular Weight773.16 g/mol
Exact Mass772.46
IUPAC Name[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate
SMILESCOCO[C@H](CCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CO)O2)O1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H72O10SSi/c1-31-20-22-33(23-21-31)51(43,44)50-39(38-27-26-37(49-38)36-25-24-35(48-36)34(42)29-41)19-15-13-11-9-8-10-12-14-17-32(46-30-45-5)18-16-28-47-52(6,7)40(2,3)4/h20-23,32,34-39,41-42H,8-19,24-30H2,1-7H3/t32-,34+,35-,36-,37-,38-,39-/m1/s1
InChIKeyCHQSEACKYDMQRT-HGTHUVABSA-N
XLogP8.21
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.16
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
2,3-O-(1-Methylethylidene)-1,6-bis-O-[(4-methylphenyl)sulfonyl]-beta-D-fructofuranose
CID 14679509
[5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 72967150
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14954346
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 13750045
1,2-O-Isopropylidene-5,6-di-O-toluenesulfonyl-alpha-d-glucofuranose
CID 413818
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 10963054
[(2S,3S)-3-[(3R,4R,7R,8R)-3,4,7,8-tetrahydroxydocosyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10995602
[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 11397575
alpha-D-Galactopyranoside, methyl 3,4-O-(1-methylethylidene)-, 6-(4-methylbenzenesulfonate)
CID 12897395

Frequently Asked Questions

What is the IUPAC name of [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate (CID 10485345) is [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate is COCO[C@H](CCCCCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](O)CO)O2)O1)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate?
The InChIKey is CHQSEACKYDMQRT-HGTHUVABSA-N. The full InChI is InChI=1S/C40H72O10SSi/c1-31-20-22-33(23-21-31)51(43,44)50-39(38-27-26-37(49-38)36-25-24-35(48-36)34(42)29-41)19-15-13-11-9-8-10-12-14-17-32(46-30-45-5)18-16-28-47-52(6,7)40(2,3)4/h20-23,32,34-39,41-42H,8-19,24-30H2,1-7H3/t32-,34+,35-,36-,37-,38-,39-/m1/s1.
What are the key properties of [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate?
[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate has a molecular weight of 773.16 g/mol, XLogP of 8.21, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]oxolan-2-yl]-12-(methoxymethoxy)pentadecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10485345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).