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

C49H83FO10S2Si2 — CID 157175447

IUPAC[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane
SMILESC=CC[C@@H]1O[C@H](CC(O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.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](C)[C@H]1CS(=O)(=O)c1ccccc1.[2H]CF
InChIInChI=1S/C30H54O5SSi2.C18H26O5S.CH3F/c1-13-17-27-26(22-36(31,32)25-18-15-14-16-19-25)23(2)28(34-27)20-24(35-38(11,12)30(6,7)8)21-33-37(9,10)29(3,4)5;1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;1-2/h13-16,18-19,23-24,26-28H,1,17,20-22H2,2-12H3;3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;1H3/t23-,24+,26-,27+,28-;13-,14?,16-,17+,18-;/m11./s1/i;;1D
InChIKeyANYJFBDXHBGKEP-BGWQVRTCSA-N
MW972.50 g/mol
LogP10.24
Rot. Bonds20

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

[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane (PubChem CID 157175447) has the molecular formula C49H83FO10S2Si2 and a molecular weight of 972.50 g/mol. Its IUPAC name is [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane.

Molecular Properties

Compound Name[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane
PubChem CID157175447
Molecular FormulaC49H83FO10S2Si2
Molecular Weight972.50 g/mol
Exact Mass971.50
IUPAC Name[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane
SMILESC=CC[C@@H]1O[C@H](CC(O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.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](C)[C@H]1CS(=O)(=O)c1ccccc1.[2H]CF
InChIInChI=1S/C30H54O5SSi2.C18H26O5S.CH3F/c1-13-17-27-26(22-36(31,32)25-18-15-14-16-19-25)23(2)28(34-27)20-24(35-38(11,12)30(6,7)8)21-33-37(9,10)29(3,4)5;1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;1-2/h13-16,18-19,23-24,26-28H,1,17,20-22H2,2-12H3;3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;1H3/t23-,24+,26-,27+,28-;13-,14?,16-,17+,18-;/m11./s1/i;;1D
InChIKeyANYJFBDXHBGKEP-BGWQVRTCSA-N
XLogP10.24
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.50
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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)propan-1-ol
CID 71573317
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
(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
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,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]propan-1-ol
CID 57815641
(2S)-3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 58077654
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-ethyl-3-methyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077731
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077794
[(2S)-1-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58077823
3-[5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-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]propan-1-ol
CID 58607370
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]propan-1-ol
CID 58991012
[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
CID 58991076
3-[(5S)-5-[2-[(2S,4R)-6-[[(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]propan-1-ol
CID 68263146

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane?
The IUPAC name of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane (CID 157175447) is [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane.
What is the SMILES notation for [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane?
The canonical SMILES for [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane is C=CC[C@@H]1O[C@H](CC(O)CO)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.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](C)[C@H]1CS(=O)(=O)c1ccccc1.[2H]CF.
What is the InChIKey of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane?
The InChIKey is ANYJFBDXHBGKEP-BGWQVRTCSA-N. The full InChI is InChI=1S/C30H54O5SSi2.C18H26O5S.CH3F/c1-13-17-27-26(22-36(31,32)25-18-15-14-16-19-25)23(2)28(34-27)20-24(35-38(11,12)30(6,7)8)21-33-37(9,10)29(3,4)5;1-3-7-17-16(13(2)18(23-17)10-14(20)11-19)12-24(21,22)15-8-5-4-6-9-15;1-2/h13-16,18-19,23-24,26-28H,1,17,20-22H2,2-12H3;3-6,8-9,13-14,16-20H,1,7,10-12H2,2H3;1H3/t23-,24+,26-,27+,28-;13-,14?,16-,17+,18-;/m11./s1/i;;1D.
What are the key properties of [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane?
[(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane has a molecular weight of 972.50 g/mol, XLogP of 10.24, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;deuterio(fluoro)methane is sourced from PubChem (CID 157175447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).