[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate

C35H60O10SSi — CID 11072543

IUPAC[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate
SMILESCOCCOCO[C@@H]1C[C@@H]([C@H]2COC(C)(C)O2)[C@H](C(OC(C)=O)C(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C35H60O10SSi/c1-25(45-47(9,10)34(3,4)5)15-14-18-32(46(37,38)28-16-12-11-13-17-28)33(43-26(2)36)30-22-27(41-24-40-20-19-39-8)21-29(30)31-23-42-35(6,7)44-31/h11-13,16-17,25,27,29-33H,14-15,18-24H2,1-10H3/t25-,27+,29+,30+,31+,32?,33?/m0/s1
InChIKeyHMCMUPBWVKHCIZ-GOLMTSEBSA-N
MW701.01 g/mol
LogP6.52
Rot. Bonds18

About [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate

[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate (PubChem CID 11072543) has the molecular formula C35H60O10SSi and a molecular weight of 701.01 g/mol. Its IUPAC name is [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate.

Molecular Properties

Compound Name[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate
PubChem CID11072543
Molecular FormulaC35H60O10SSi
Molecular Weight701.01 g/mol
Exact Mass700.37
IUPAC Name[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate
SMILESCOCCOCO[C@@H]1C[C@@H]([C@H]2COC(C)(C)O2)[C@H](C(OC(C)=O)C(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C35H60O10SSi/c1-25(45-47(9,10)34(3,4)5)15-14-18-32(46(37,38)28-16-12-11-13-17-28)33(43-26(2)36)30-22-27(41-24-40-20-19-39-8)21-29(30)31-23-42-35(6,7)44-31/h11-13,16-17,25,27,29-33H,14-15,18-24H2,1-10H3/t25-,27+,29+,30+,31+,32?,33?/m0/s1
InChIKeyHMCMUPBWVKHCIZ-GOLMTSEBSA-N
XLogP6.52
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl]oxy-tert-butyl-dimethylsilane
CID 13845490
[(3S,5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-yl] acetate
CID 134845501
(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol
CID 134877798
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
[(1S,3aR,4S,6S,8aR)-1-(2-methoxyethoxymethoxy)-6-phenylsulfanyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
CID 10005311
(S)-5-(((2R,3R,4S,5S)-3-methoxy-4-((phenylsulfonyl)methyl)-5-(2-((triethylsilyl)oxy)ethyl)tetrahydrofuran-2-yl)methyl)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecane
CID 131749894
[4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 140807591
[4-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 173789958
2-[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]ethoxy-triethylsilane
CID 173792350
2-[(2S,4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]ethoxy-triethylsilane
CID 173792353
2-[(1S,3S)-2-(benzenesulfonylmethyl)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methoxycyclopentyl]ethoxy-triethylsilane
CID 173804589
2-[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]ethoxy-triethylsilane
CID 173804612

Frequently Asked Questions

What is the IUPAC name of [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate?
The IUPAC name of [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate (CID 11072543) is [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate.
What is the SMILES notation for [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate?
The canonical SMILES for [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate is COCCOCO[C@@H]1C[C@@H]([C@H]2COC(C)(C)O2)[C@H](C(OC(C)=O)C(CCC[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate?
The InChIKey is HMCMUPBWVKHCIZ-GOLMTSEBSA-N. The full InChI is InChI=1S/C35H60O10SSi/c1-25(45-47(9,10)34(3,4)5)15-14-18-32(46(37,38)28-16-12-11-13-17-28)33(43-26(2)36)30-22-27(41-24-40-20-19-39-8)21-29(30)31-23-42-35(6,7)44-31/h11-13,16-17,25,27,29-33H,14-15,18-24H2,1-10H3/t25-,27+,29+,30+,31+,32?,33?/m0/s1.
What are the key properties of [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate?
[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate has a molecular weight of 701.01 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-methoxyethoxymethoxy)cyclopentyl]heptyl] acetate is sourced from PubChem (CID 11072543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).