(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

C54H74O8SSi2 — CID 11182199

IUPAC(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
SMILESCC[Si](CC)(CC)OC[C@H](C[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)OCc1ccccc1
InChIInChI=1S/C54H74O8SSi2/c1-9-64(10-2,11-3)61-43-47(59-42-45-28-17-12-18-29-45)40-44(4)52(55)51(63(56,57)48-32-20-13-21-33-48)41-54(58-8)38-27-31-46(62-54)30-19-16-26-39-60-65(53(5,6)7,49-34-22-14-23-35-49)50-36-24-15-25-37-50/h12-15,17-25,27-30,32-38,44,46-47,51H,9-11,16,26,31,39-43H2,1-8H3/b30-19+/t44-,46+,47-,51?,54+/m0/s1
InChIKeyKZECYXUGZUBOFP-PJVOZQKZSA-N
MW939.42 g/mol
LogP11.02
Rot. Bonds26

About (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

(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 (PubChem CID 11182199) has the molecular formula C54H74O8SSi2 and a molecular weight of 939.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11182199
Molecular FormulaC54H74O8SSi2
Molecular Weight939.42 g/mol
Exact Mass938.46
IUPAC Name(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
SMILESCC[Si](CC)(CC)OC[C@H](C[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)OCc1ccccc1
InChIInChI=1S/C54H74O8SSi2/c1-9-64(10-2,11-3)61-43-47(59-42-45-28-17-12-18-29-45)40-44(4)52(55)51(63(56,57)48-32-20-13-21-33-48)41-54(58-8)38-27-31-46(62-54)30-19-16-26-39-60-65(53(5,6)7,49-34-22-14-23-35-49)50-36-24-15-25-37-50/h12-15,17-25,27-30,32-38,44,46-47,51H,9-11,16,26,31,39-43H2,1-8H3/b30-19+/t44-,46+,47-,51?,54+/m0/s1
InChIKeyKZECYXUGZUBOFP-PJVOZQKZSA-N
XLogP11.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.42
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (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 with MolForge

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Related Compounds

(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
(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262211
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
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
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865
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
(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
[(1S,2S)-1-(benzenesulfinyl)-2-(methoxymethoxy)-3-trityloxypropyl]-trimethylsilane
CID 10099298
[benzenesulfinyl-[(4S,5S)-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]methyl]-trimethylsilane
CID 10483435
(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
CID 10653757
(1R,12R)-7-(benzenesulfonyl)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-1-(phenylmethoxymethoxy)tridecan-6-one
CID 10964213
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 11061636

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)OC[C@H](C[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)OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is KZECYXUGZUBOFP-PJVOZQKZSA-N. The full InChI is InChI=1S/C54H74O8SSi2/c1-9-64(10-2,11-3)61-43-47(59-42-45-28-17-12-18-29-45)40-44(4)52(55)51(63(56,57)48-32-20-13-21-33-48)41-54(58-8)38-27-31-46(62-54)30-19-16-26-39-60-65(53(5,6)7,49-34-22-14-23-35-49)50-36-24-15-25-37-50/h12-15,17-25,27-30,32-38,44,46-47,51H,9-11,16,26,31,39-43H2,1-8H3/b30-19+/t44-,46+,47-,51?,54+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 939.42 g/mol, XLogP of 11.02, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11182199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).