[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate

C82H115ClO13SiSn — CID 11205669

IUPAC[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate
SMILESC=C[C@@]1(C)O[C@@](C)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccc(OC)cc2)C[C@@H]1OC(C[C@@H]1O[C@@H]2C[C@@H]3O[C@](C)(CCOCc4ccccc4)[C@@H](OCc4ccccc4)C[C@H]3O[C@H]2C[C@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C70H88ClO13Si.3C4H9.Sn/c1-10-38-75-56-41-57-58(42-61-59(79-57)43-62(76-48-51-26-18-13-19-27-51)69(7,83-61)36-39-74-47-50-24-16-12-17-25-50)80-60(56)44-66(82-65(72)46-71)81-64-45-63(77-49-52-32-34-53(73-9)35-33-52)70(8,84-68(64,6)11-2)37-40-78-85(67(3,4)5,54-28-20-14-21-29-54)55-30-22-15-23-31-55;3*1-3-4-2;/h10-35,38,56-64,66H,1-2,36-37,39-49H2,3-9H3;3*1,3-4H2,2H3;/b38-10-;;;;/t56-,57+,58-,59-,60+,61+,62+,63-,64+,66?,68-,69-,70+;;;;/m1..../s1
InChIKeyMYJJYIWJMBTHMK-BRPAVBGJSA-N
MW1491.06 g/mol
LogP17.36
Rot. Bonds38

About [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate

[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate (PubChem CID 11205669) has the molecular formula C82H115ClO13SiSn and a molecular weight of 1491.06 g/mol. Its IUPAC name is [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate.

Molecular Properties

Compound Name[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate
PubChem CID11205669
Molecular FormulaC82H115ClO13SiSn
Molecular Weight1491.06 g/mol
Exact Mass1490.68
IUPAC Name[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate
SMILESC=C[C@@]1(C)O[C@@](C)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccc(OC)cc2)C[C@@H]1OC(C[C@@H]1O[C@@H]2C[C@@H]3O[C@](C)(CCOCc4ccccc4)[C@@H](OCc4ccccc4)C[C@H]3O[C@H]2C[C@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C70H88ClO13Si.3C4H9.Sn/c1-10-38-75-56-41-57-58(42-61-59(79-57)43-62(76-48-51-26-18-13-19-27-51)69(7,83-61)36-39-74-47-50-24-16-12-17-25-50)80-60(56)44-66(82-65(72)46-71)81-64-45-63(77-49-52-32-34-53(73-9)35-33-52)70(8,84-68(64,6)11-2)37-40-78-85(67(3,4)5,54-28-20-14-21-29-54)55-30-22-15-23-31-55;3*1-3-4-2;/h10-35,38,56-64,66H,1-2,36-37,39-49H2,3-9H3;3*1,3-4H2,2H3;/b38-10-;;;;/t56-,57+,58-,59-,60+,61+,62+,63-,64+,66?,68-,69-,70+;;;;/m1..../s1
InChIKeyMYJJYIWJMBTHMK-BRPAVBGJSA-N
XLogP17.36
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.06
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate with MolForge

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Related Compounds

2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethanol
CID 11193188
[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane
CID 11182421
1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
CID 134940137
(2R,3S,5R,6S)-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,6-dimethyloxan-3-ol
CID 11305715
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16719518
(1R,2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-3-methyl-5-phenylmethoxypentan-1-ol
CID 134866735
2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11083458
[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
CID 11764367
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(E)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-2-methylpent-3-enoic acid
CID 102263688
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
CID 101174350
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate?
The IUPAC name of [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate (CID 11205669) is [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate.
What is the SMILES notation for [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate?
The canonical SMILES for [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate is C=C[C@@]1(C)O[C@@](C)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccc(OC)cc2)C[C@@H]1OC(C[C@@H]1O[C@@H]2C[C@@H]3O[C@](C)(CCOCc4ccccc4)[C@@H](OCc4ccccc4)C[C@H]3O[C@H]2C[C@H]1O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl.
What is the InChIKey of [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate?
The InChIKey is MYJJYIWJMBTHMK-BRPAVBGJSA-N. The full InChI is InChI=1S/C70H88ClO13Si.3C4H9.Sn/c1-10-38-75-56-41-57-58(42-61-59(79-57)43-62(76-48-51-26-18-13-19-27-51)69(7,83-61)36-39-74-47-50-24-16-12-17-25-50)80-60(56)44-66(82-65(72)46-71)81-64-45-63(77-49-52-32-34-53(73-9)35-33-52)70(8,84-68(64,6)11-2)37-40-78-85(67(3,4)5,54-28-20-14-21-29-54)55-30-22-15-23-31-55;3*1-3-4-2;/h10-35,38,56-64,66H,1-2,36-37,39-49H2,3-9H3;3*1,3-4H2,2H3;/b38-10-;;;;/t56-,57+,58-,59-,60+,61+,62+,63-,64+,66?,68-,69-,70+;;;;/m1..../s1.
What are the key properties of [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate?
[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate has a molecular weight of 1491.06 g/mol, XLogP of 17.36, 38 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate is sourced from PubChem (CID 11205669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).