[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate

C66H97NO9SiSn — CID 25022982

IUPAC[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate
SMILESC=C(COC(C)=O)CC(/C=C/C[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](OC(=O)/C=C/[Sn](CCCC)(CCCC)CCCC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)O1)OCc1ccccc1
InChIInChI=1S/C54H70NO9Si.3C4H9.Sn/c1-12-51(57)63-50(49(55-52(58)64-53(6,7)8)38-61-65(54(9,10)11,47-27-18-14-19-28-47)48-29-20-15-21-30-48)35-40(3)33-46-32-39(2)31-45(62-46)26-22-25-44(34-41(4)36-59-42(5)56)60-37-43-23-16-13-17-24-43;3*1-3-4-2;/h1,12-25,27-30,33,44-46,49-50H,2,4,26,31-32,34-38H2,3,5-11H3,(H,55,58);3*1,3-4H2,2H3;/b12-1?,25-22+,40-33+;;;;/t44?,45-,46-,49-,50-;;;;/m0..../s1
InChIKeyZOJKYJPOGZMSHG-DLFMUDIVSA-N
MW1195.30 g/mol
LogP14.79
Rot. Bonds32

About [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate

[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate (PubChem CID 25022982) has the molecular formula C66H97NO9SiSn and a molecular weight of 1195.30 g/mol. Its IUPAC name is [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate.

Molecular Properties

Compound Name[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate
PubChem CID25022982
Molecular FormulaC66H97NO9SiSn
Molecular Weight1195.30 g/mol
Exact Mass1195.60
IUPAC Name[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate
SMILESC=C(COC(C)=O)CC(/C=C/C[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](OC(=O)/C=C/[Sn](CCCC)(CCCC)CCCC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)O1)OCc1ccccc1
InChIInChI=1S/C54H70NO9Si.3C4H9.Sn/c1-12-51(57)63-50(49(55-52(58)64-53(6,7)8)38-61-65(54(9,10)11,47-27-18-14-19-28-47)48-29-20-15-21-30-48)35-40(3)33-46-32-39(2)31-45(62-46)26-22-25-44(34-41(4)36-59-42(5)56)60-37-43-23-16-13-17-24-43;3*1-3-4-2;/h1,12-25,27-30,33,44-46,49-50H,2,4,26,31-32,34-38H2,3,5-11H3,(H,55,58);3*1,3-4H2,2H3;/b12-1?,25-22+,40-33+;;;;/t44?,45-,46-,49-,50-;;;;/m0..../s1
InChIKeyZOJKYJPOGZMSHG-DLFMUDIVSA-N
XLogP14.79
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.30
LogP ≤ 514.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-trityloxybutan-2-yl]carbamate
CID 71817268
benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920344
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-phenylpropan-2-yl]carbamate
CID 58420082
tert-butyl N-[(2S,3R)-3-hydroxy-1-trityloxydodecan-2-yl]carbamate
CID 10530892
(4S,5S)-5-nonyl-4-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 10767248
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2E,5S,8E,14E,17S)-3-methyl-11,19-dimethylidene-7-oxo-13-phenylmethoxy-6,21-dioxabicyclo[15.3.1]henicosa-2,8,14-trien-5-yl]ethyl]carbamate
CID 25022983
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexyl] 2,2-dimethylpropanoate
CID 44179085
tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate
CID 102478311
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypentan-2-yl]carbamate
CID 134841447
tert-butyl N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
CID 134847060
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 134852475
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 134852478

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate?
The IUPAC name of [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate (CID 25022982) is [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate.
What is the SMILES notation for [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate?
The canonical SMILES for [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate is C=C(COC(C)=O)CC(/C=C/C[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](OC(=O)/C=C/[Sn](CCCC)(CCCC)CCCC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)O1)OCc1ccccc1.
What is the InChIKey of [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate?
The InChIKey is ZOJKYJPOGZMSHG-DLFMUDIVSA-N. The full InChI is InChI=1S/C54H70NO9Si.3C4H9.Sn/c1-12-51(57)63-50(49(55-52(58)64-53(6,7)8)38-61-65(54(9,10)11,47-27-18-14-19-28-47)48-29-20-15-21-30-48)35-40(3)33-46-32-39(2)31-45(62-46)26-22-25-44(34-41(4)36-59-42(5)56)60-37-43-23-16-13-17-24-43;3*1-3-4-2;/h1,12-25,27-30,33,44-46,49-50H,2,4,26,31-32,34-38H2,3,5-11H3,(H,55,58);3*1,3-4H2,2H3;/b12-1?,25-22+,40-33+;;;;/t44?,45-,46-,49-,50-;;;;/m0..../s1.
What are the key properties of [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate?
[(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate has a molecular weight of 1195.30 g/mol, XLogP of 14.79, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-6-[(2S,6S)-6-[(2E)-6-(acetyloxymethyl)-4-phenylmethoxyhepta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-en-3-yl] (E)-3-tributylstannylprop-2-enoate is sourced from PubChem (CID 25022982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).