(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol

C50H74O9SSi2 — CID 11263080

IUPAC(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](OC)O[C@H]1C[C@H](C)C(O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C50H74O9SSi2/c1-10-61(11-2,12-3)59-45-37-47(54-8)57-44(45)36-39(4)48(51)46(60(52,53)41-28-18-13-19-29-41)38-50(55-9)34-25-27-40(58-50)26-17-16-24-35-56-62(49(5,6)7,42-30-20-14-21-31-42)43-32-22-15-23-33-43/h13-15,17-23,25-26,28-34,39-40,44-48,51H,10-12,16,24,27,35-38H2,1-9H3/b26-17+/t39-,40+,44-,45-,46?,47+,48?,50+/m0/s1
InChIKeyHNQABFROSDTIRJ-VQQRVUPZSA-N
MW907.37 g/mol
LogP9.36
Rot. Bonds23

About (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol

(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol (PubChem CID 11263080) has the molecular formula C50H74O9SSi2 and a molecular weight of 907.37 g/mol. Its IUPAC name is (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol.

Molecular Properties

Compound Name(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol
PubChem CID11263080
Molecular FormulaC50H74O9SSi2
Molecular Weight907.37 g/mol
Exact Mass906.46
IUPAC Name(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](OC)O[C@H]1C[C@H](C)C(O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C50H74O9SSi2/c1-10-61(11-2,12-3)59-45-37-47(54-8)57-44(45)36-39(4)48(51)46(60(52,53)41-28-18-13-19-29-41)38-50(55-9)34-25-27-40(58-50)26-17-16-24-35-56-62(49(5,6)7,42-30-20-14-21-31-42)43-32-22-15-23-33-43/h13-15,17-23,25-26,28-34,39-40,44-48,51H,10-12,16,24,27,35-38H2,1-9H3/b26-17+/t39-,40+,44-,45-,46?,47+,48?,50+/m0/s1
InChIKeyHNQABFROSDTIRJ-VQQRVUPZSA-N
XLogP9.36
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.37
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol
CID 71573317
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-yl]oxy-triethylsilane
CID 11158739
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-ol
CID 11309057
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxyoxan-3-yl]oxy-triethylsilane
CID 11446056
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-tert-butyl-diphenylsilane
CID 101726142
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
(2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol
CID 134845592
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
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
2-[(7S,8S,9S)-9-[2-(benzenesulfonyl)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-8-ethenyl-1,6,10-trioxaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-dimethylsilane
CID 134970404
(2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol
CID 134981802
2-(benzenesulfonyl)-2-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]-1-[(4S,5R,6S)-6-ethenyl-5-methyl-2-phenyl-1,3-dioxan-4-yl]ethanol
CID 134982159

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol?
The IUPAC name of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol (CID 11263080) is (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol.
What is the SMILES notation for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol?
The canonical SMILES for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol is CC[Si](CC)(CC)O[C@H]1C[C@H](OC)O[C@H]1C[C@H](C)C(O)C(C[C@@]1(OC)C=CC[C@@H](/C=C/CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol?
The InChIKey is HNQABFROSDTIRJ-VQQRVUPZSA-N. The full InChI is InChI=1S/C50H74O9SSi2/c1-10-61(11-2,12-3)59-45-37-47(54-8)57-44(45)36-39(4)48(51)46(60(52,53)41-28-18-13-19-29-41)38-50(55-9)34-25-27-40(58-50)26-17-16-24-35-56-62(49(5,6)7,42-30-20-14-21-31-42)43-32-22-15-23-33-43/h13-15,17-23,25-26,28-34,39-40,44-48,51H,10-12,16,24,27,35-38H2,1-9H3/b26-17+/t39-,40+,44-,45-,46?,47+,48?,50+/m0/s1.
What are the key properties of (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol?
(4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol has a molecular weight of 907.37 g/mol, XLogP of 9.36, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(benzenesulfonyl)-1-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-5-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-4-methylpentan-3-ol is sourced from PubChem (CID 11263080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).