2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol

C51H78O7SSi2 — CID 11061945

IUPAC2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(O)C([C@H]1C[C@@H]1[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C51H78O7SSi2/c1-12-13-14-15-16-26-36-45-47(57-51(8,9)56-45)46(52)48(59(53,54)39-29-20-17-21-30-39)43-38-42(43)44(35-27-28-37-55-60(10,11)49(2,3)4)58-61(50(5,6)7,40-31-22-18-23-32-40)41-33-24-19-25-34-41/h16-26,29-34,42-48,52H,12-15,27-28,35-38H2,1-11H3/b26-16-/t42-,43-,44+,45-,46?,47-,48?/m0/s1
InChIKeyITHXADHJELWWKO-ZNQNSAJOSA-N
MW891.42 g/mol
LogP11.01
Rot. Bonds22

About 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol

2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 11061945) has the molecular formula C51H78O7SSi2 and a molecular weight of 891.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol
PubChem CID11061945
Molecular FormulaC51H78O7SSi2
Molecular Weight891.42 g/mol
Exact Mass890.50
IUPAC Name2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(O)C([C@H]1C[C@@H]1[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C51H78O7SSi2/c1-12-13-14-15-16-26-36-45-47(57-51(8,9)56-45)46(52)48(59(53,54)39-29-20-17-21-30-39)43-38-42(43)44(35-27-28-37-55-60(10,11)49(2,3)4)58-61(50(5,6)7,40-31-22-18-23-32-40)41-33-24-19-25-34-41/h16-26,29-34,42-48,52H,12-15,27-28,35-38H2,1-11H3/b26-16-/t42-,43-,44+,45-,46?,47-,48?/m0/s1
InChIKeyITHXADHJELWWKO-ZNQNSAJOSA-N
XLogP11.01
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.42
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(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
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
(2S,3S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-ol
CID 11787051
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
[(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
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol (CID 11061945) is 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol is CCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(O)C([C@H]1C[C@@H]1[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is ITHXADHJELWWKO-ZNQNSAJOSA-N. The full InChI is InChI=1S/C51H78O7SSi2/c1-12-13-14-15-16-26-36-45-47(57-51(8,9)56-45)46(52)48(59(53,54)39-29-20-17-21-30-39)43-38-42(43)44(35-27-28-37-55-60(10,11)49(2,3)4)58-61(50(5,6)7,40-31-22-18-23-32-40)41-33-24-19-25-34-41/h16-26,29-34,42-48,52H,12-15,27-28,35-38H2,1-11H3/b26-16-/t42-,43-,44+,45-,46?,47-,48?/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol?
2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 891.42 g/mol, XLogP of 11.01, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 11061945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).