[(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate

C80H143ClO11Si4Sn — CID 46868157

IUPAC[(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate
SMILESC=C[C@@]1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C)O[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](C)C[C@@H]3O[C@@H]2C[C@@H]1OC(CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C68H116ClO11Si4.3C4H9.Sn/c1-25-43-71-56(40-34-44-72-81(19,20)62(4,5)6)67(17,80-83(23,24)64(10,11)12)42-41-60(76-59(70)49-69)75-58-47-54-61(78-66(58,16)26-2)55(79-82(21,22)63(7,8)9)48-68(18)57(74-54)46-50(3)53(77-68)39-33-45-73-84(65(13,14)15,51-35-29-27-30-36-51)52-37-31-28-32-38-52;3*1-3-4-2;/h25-32,35-38,43,50,53-58,60-61H,1-2,33-34,39-42,44-49H2,3-24H3;3*1,3-4H2,2H3;/b43-25-;;;;/t50-,53-,54+,55-,56+,57-,58-,60?,61+,66+,67-,68+;;;;/m0..../s1
InChIKeyPXIVOJZGPYYSEX-OMFFDKHVSA-N
MW1547.52 g/mol
LogP21.41
Rot. Bonds38

About [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate

[(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate (PubChem CID 46868157) has the molecular formula C80H143ClO11Si4Sn and a molecular weight of 1547.52 g/mol. Its IUPAC name is [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate.

Molecular Properties

Compound Name[(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate
PubChem CID46868157
Molecular FormulaC80H143ClO11Si4Sn
Molecular Weight1547.52 g/mol
Exact Mass1546.84
IUPAC Name[(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate
SMILESC=C[C@@]1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C)O[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](C)C[C@@H]3O[C@@H]2C[C@@H]1OC(CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C68H116ClO11Si4.3C4H9.Sn/c1-25-43-71-56(40-34-44-72-81(19,20)62(4,5)6)67(17,80-83(23,24)64(10,11)12)42-41-60(76-59(70)49-69)75-58-47-54-61(78-66(58,16)26-2)55(79-82(21,22)63(7,8)9)48-68(18)57(74-54)46-50(3)53(77-68)39-33-45-73-84(65(13,14)15,51-35-29-27-30-36-51)52-37-31-28-32-38-52;3*1-3-4-2;/h25-32,35-38,43,50,53-58,60-61H,1-2,33-34,39-42,44-49H2,3-24H3;3*1,3-4H2,2H3;/b43-25-;;;;/t50-,53-,54+,55-,56+,57-,58-,60?,61+,66+,67-,68+;;;;/m0..../s1
InChIKeyPXIVOJZGPYYSEX-OMFFDKHVSA-N
XLogP21.41
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.52
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate?
The IUPAC name of [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate (CID 46868157) is [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate.
What is the SMILES notation for [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate?
The canonical SMILES for [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate is C=C[C@@]1(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C)O[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](C)C[C@@H]3O[C@@H]2C[C@@H]1OC(CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)O/C=C\C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl.
What is the InChIKey of [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate?
The InChIKey is PXIVOJZGPYYSEX-OMFFDKHVSA-N. The full InChI is InChI=1S/C68H116ClO11Si4.3C4H9.Sn/c1-25-43-71-56(40-34-44-72-81(19,20)62(4,5)6)67(17,80-83(23,24)64(10,11)12)42-41-60(76-59(70)49-69)75-58-47-54-61(78-66(58,16)26-2)55(79-82(21,22)63(7,8)9)48-68(18)57(74-54)46-50(3)53(77-68)39-33-45-73-84(65(13,14)15,51-35-29-27-30-36-51)52-37-31-28-32-38-52;3*1-3-4-2;/h25-32,35-38,43,50,53-58,60-61H,1-2,33-34,39-42,44-49H2,3-24H3;3*1,3-4H2,2H3;/b43-25-;;;;/t50-,53-,54+,55-,56+,57-,58-,60?,61+,66+,67-,68+;;;;/m0..../s1.
What are the key properties of [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate?
[(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate has a molecular weight of 1547.52 g/mol, XLogP of 21.41, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[[(1S,3R,5S,6R,8R,9S,11R,13S,14S)-9-[tert-butyl(dimethyl)silyl]oxy-13-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-ethenyl-6,11,14-trimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-yl]oxy]-4-methyl-5-[(Z)-3-tributylstannylprop-1-enoxy]octyl] 2-chloroacetate is sourced from PubChem (CID 46868157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).