tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate

C54H78O10SSi2 — CID 134940222

IUPACtert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCC(=O)OC(C)(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C54H78O10SSi2/c1-12-66(13-2,14-3)64-48-38-43(40-60-67(53(8,9)10,45-31-20-16-21-32-45)46-33-22-17-23-34-46)61-47(48)37-41(4)51(56)49(65(57,58)44-29-18-15-19-30-44)39-54(59-11)36-26-28-42(62-54)27-24-25-35-50(55)63-52(5,6)7/h15-24,26-34,41-43,47-49H,12-14,25,35-40H2,1-11H3/b27-24+/t41-,42-,43+,47-,48-,49?,54-/m0/s1
InChIKeyCWROTQWNWQJEPM-GOGREWCWSA-N
MW975.45 g/mol
LogP10.30
Rot. Bonds23

About tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate

tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate (PubChem CID 134940222) has the molecular formula C54H78O10SSi2 and a molecular weight of 975.45 g/mol. Its IUPAC name is tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
PubChem CID134940222
Molecular FormulaC54H78O10SSi2
Molecular Weight975.45 g/mol
Exact Mass974.49
IUPAC Nametert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCC(=O)OC(C)(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C54H78O10SSi2/c1-12-66(13-2,14-3)64-48-38-43(40-60-67(53(8,9)10,45-31-20-16-21-32-45)46-33-22-17-23-34-46)61-47(48)37-41(4)51(56)49(65(57,58)44-29-18-15-19-30-44)39-54(59-11)36-26-28-42(62-54)27-24-25-35-50(55)63-52(5,6)7/h15-24,26-34,41-43,47-49H,12-14,25,35-40H2,1-11H3/b27-24+/t41-,42-,43+,47-,48-,49?,54-/m0/s1
InChIKeyCWROTQWNWQJEPM-GOGREWCWSA-N
XLogP10.30
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.45
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate with MolForge

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Related Compounds

(4S,6S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6-phenylmethoxy-7-triethylsilyloxyheptan-3-one
CID 11182199
(4R,6R,7R)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-4-methyl-6,9-bis(phenylmethoxy)-7-triethylsilyloxynonan-3-one
CID 11378213
tert-butyl (4R,5R,6S,7S,10S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7-dimethyl-11-phenylmethoxy-4-triethylsilyloxyundecanoate
CID 134877868
(2S)-4-(benzenesulfonyl)-1-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-5-[(2S,6S)-6-methoxy-2-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,5-dihydropyran-6-yl]-2-methylpentan-3-ol
CID 134982162
(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-7-(4-methylphenyl)sulfinylnonane-3,6-dione
CID 135073931
(4S,5E,6S,7R)-1-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2,2-dimethyl-7-(phenylmethoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 139249786
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
Methyl (R)-2-((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-2-(((2R,4R,6S)-4-methyl-3-methylene-6-(2-((2S,5S)-3-methylene-5-(3-((triethylsilyl)oxy)propyl)tetrahydrofuran-2-yl)ethyl)tetrahydro-2H-pyran-2-yl)methyl)tetrahydrofuran-3-yl)-2-(phenylsulfonyl)acetate
CID 131749853
(S)-methyl 2-((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-2-(((2R,4R,6S)-4-methyl-3-methylene-6-(2-((2S,5S)-3-methylene-5-(3-((triethylsilyl)oxy)propyl)tetrahydrofuran-2-yl)ethyl)tetrahydro-2H-pyran-2-yl)methyl)tetrahydrofuran-3-yl)-2-(phenylsulfonyl)acetate
CID 131749855
(2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetic acid
CID 173648318
2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetic acid
CID 173648319
methyl 2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
CID 173648328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
The IUPAC name of tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate (CID 134940222) is tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate is CC[Si](CC)(CC)O[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1C[C@H](C)C(=O)C(C[C@]1(OC)CC=C[C@H](/C=C/CCC(=O)OC(C)(C)C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
The InChIKey is CWROTQWNWQJEPM-GOGREWCWSA-N. The full InChI is InChI=1S/C54H78O10SSi2/c1-12-66(13-2,14-3)64-48-38-43(40-60-67(53(8,9)10,45-31-20-16-21-32-45)46-33-22-17-23-34-46)61-47(48)37-41(4)51(56)49(65(57,58)44-29-18-15-19-30-44)39-54(59-11)36-26-28-42(62-54)27-24-25-35-50(55)63-52(5,6)7/h15-24,26-34,41-43,47-49H,12-14,25,35-40H2,1-11H3/b27-24+/t41-,42-,43+,47-,48-,49?,54-/m0/s1.
What are the key properties of tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate?
tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate has a molecular weight of 975.45 g/mol, XLogP of 10.30, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[(2S,6S)-6-[(4S)-2-(benzenesulfonyl)-5-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-4-methyl-3-oxopentyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate is sourced from PubChem (CID 134940222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).