[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

C48H80O12S2Si2 — CID 161407322

IUPAC[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H54O6SSi2.C18H26O6S/c1-13-17-26-25(22-37(31,32)24-18-15-14-16-19-24)28(33-8)27(35-26)20-23(36-39(11,12)30(5,6)7)21-34-38(9,10)29(2,3)4;1-3-7-16-15(12-25(21,22)14-8-5-4-6-9-14)18(23-2)17(24-16)10-13(20)11-19/h13-16,18-19,23,25-28H,1,17,20-22H2,2-12H3;3-6,8-9,13,15-20H,1,7,10-12H2,2H3/t23-,25-,26-,27+,28+;13-,15-,16-,17+,18+/m00/s1
InChIKeyVUZYBDWTZKIQKL-GIWMRRNLSA-N
MW969.46 g/mol
LogP8.42
Rot. Bonds22

About [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 161407322) has the molecular formula C48H80O12S2Si2 and a molecular weight of 969.46 g/mol. Its IUPAC name is [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
PubChem CID161407322
Molecular FormulaC48H80O12S2Si2
Molecular Weight969.46 g/mol
Exact Mass968.46
IUPAC Name[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H54O6SSi2.C18H26O6S/c1-13-17-26-25(22-37(31,32)24-18-15-14-16-19-24)28(33-8)27(35-26)20-23(36-39(11,12)30(5,6)7)21-34-38(9,10)29(2,3)4;1-3-7-16-15(12-25(21,22)14-8-5-4-6-9-14)18(23-2)17(24-16)10-13(20)11-19/h13-16,18-19,23,25-28H,1,17,20-22H2,2-12H3;3-6,8-9,13,15-20H,1,7,10-12H2,2H3/t23-,25-,26-,27+,28+;13-,15-,16-,17+,18+/m00/s1
InChIKeyVUZYBDWTZKIQKL-GIWMRRNLSA-N
XLogP8.42
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.46
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol with MolForge

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Related Compounds

(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 58077654
propyl 3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-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]-2,2-dimethylpropanoate
CID 175257934
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol;(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterium monohydride
CID 158678936
3-[(2S,5S)-5-[(3R,5R,7S)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 134990892
3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 118056812
1-[(2S,3S,4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]propan-2-ol
CID 174011104
[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate
CID 53339759
[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid
CID 122224046
3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
CID 155032562
[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-[2-[(2S,5S)-5-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]methanol
CID 102590856
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-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 140830865

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The IUPAC name of [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 161407322) is [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The canonical SMILES for [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is C=CC[C@@H]1O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The InChIKey is VUZYBDWTZKIQKL-GIWMRRNLSA-N. The full InChI is InChI=1S/C30H54O6SSi2.C18H26O6S/c1-13-17-26-25(22-37(31,32)24-18-15-14-16-19-24)28(33-8)27(35-26)20-23(36-39(11,12)30(5,6)7)21-34-38(9,10)29(2,3)4;1-3-7-16-15(12-25(21,22)14-8-5-4-6-9-14)18(23-2)17(24-16)10-13(20)11-19/h13-16,18-19,23,25-28H,1,17,20-22H2,2-12H3;3-6,8-9,13,15-20H,1,7,10-12H2,2H3/t23-,25-,26-,27+,28+;13-,15-,16-,17+,18+/m00/s1.
What are the key properties of [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 969.46 g/mol, XLogP of 8.42, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 161407322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).