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

C53H80O8SSi2 — CID 102093315

IUPAC[2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(OC(C)=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/C53H80O8SSi2/c1-13-14-15-16-17-27-37-47-48(60-53(9,10)59-47)49(58-40(2)54)50(62(55,56)41-30-21-18-22-31-41)45-39-44(45)46(36-28-29-38-57-63(11,12)51(3,4)5)61-64(52(6,7)8,42-32-23-19-24-33-42)43-34-25-20-26-35-43/h17-27,30-35,44-50H,13-16,28-29,36-39H2,1-12H3/b27-17-/t44-,45-,46+,47-,48-,49?,50?/m0/s1
InChIKeyRXOXMURDEVKNDH-XNNCHBLASA-N
MW933.45 g/mol
LogP11.58
Rot. Bonds23

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

[2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate (PubChem CID 102093315) has the molecular formula C53H80O8SSi2 and a molecular weight of 933.45 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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate
PubChem CID102093315
Molecular FormulaC53H80O8SSi2
Molecular Weight933.45 g/mol
Exact Mass932.51
IUPAC Name[2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(OC(C)=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/C53H80O8SSi2/c1-13-14-15-16-17-27-37-47-48(60-53(9,10)59-47)49(58-40(2)54)50(62(55,56)41-30-21-18-22-31-41)45-39-44(45)46(36-28-29-38-57-63(11,12)51(3,4)5)61-64(52(6,7)8,42-32-23-19-24-33-42)43-34-25-20-26-35-43/h17-27,30-35,44-50H,13-16,28-29,36-39H2,1-12H3/b27-17-/t44-,45-,46+,47-,48-,49?,50?/m0/s1
InChIKeyRXOXMURDEVKNDH-XNNCHBLASA-N
XLogP11.58
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.45
LogP ≤ 511.58
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 [2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate 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
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)propyl pivalate
CID 131749900
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
[(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-yl]oxy-triethylsilane
CID 11446056
[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
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
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
(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
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
3-[(5S)-5-[2-[(2S,4R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 58991036

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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate?
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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate (CID 102093315) is [2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate.
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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate?
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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate is CCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C(OC(C)=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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate?
The InChIKey is RXOXMURDEVKNDH-XNNCHBLASA-N. The full InChI is InChI=1S/C53H80O8SSi2/c1-13-14-15-16-17-27-37-47-48(60-53(9,10)59-47)49(58-40(2)54)50(62(55,56)41-30-21-18-22-31-41)45-39-44(45)46(36-28-29-38-57-63(11,12)51(3,4)5)61-64(52(6,7)8,42-32-23-19-24-33-42)43-34-25-20-26-35-43/h17-27,30-35,44-50H,13-16,28-29,36-39H2,1-12H3/b27-17-/t44-,45-,46+,47-,48-,49?,50?/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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate?
[2-(benzenesulfonyl)-2-[(1S,2S)-2-[(1R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxypentyl]cyclopropyl]-1-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate has a molecular weight of 933.45 g/mol, XLogP of 11.58, 23 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]ethyl] acetate is sourced from PubChem (CID 102093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).