[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol

C33H42O5SSi2 — CID 135012278

IUPAC[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol
SMILESC[Si](C)(C)C#C[C@@H]1[C@@H](CO)[C@H]([C@H](COCc2ccccc2)O[Si](C)(C)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H42O5SSi2/c1-40(2,3)22-21-29-30(23-34)32(33(29)39(35,36)27-17-11-7-12-18-27)31(25-37-24-26-15-9-6-10-16-26)38-41(4,5)28-19-13-8-14-20-28/h6-20,29-34H,23-25H2,1-5H3/t29-,30-,31+,32-,33+/m1/s1
InChIKeyOPOIZQODZZSLHF-AALIFHQRSA-N
MW606.93 g/mol
LogP5.28
Rot. Bonds11

About [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol

[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol (PubChem CID 135012278) has the molecular formula C33H42O5SSi2 and a molecular weight of 606.93 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol
PubChem CID135012278
Molecular FormulaC33H42O5SSi2
Molecular Weight606.93 g/mol
Exact Mass606.23
IUPAC Name[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol
SMILESC[Si](C)(C)C#C[C@@H]1[C@@H](CO)[C@H]([C@H](COCc2ccccc2)O[Si](C)(C)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H42O5SSi2/c1-40(2,3)22-21-29-30(23-34)32(33(29)39(35,36)27-17-11-7-12-18-27)31(25-37-24-26-15-9-6-10-16-26)38-41(4,5)28-19-13-8-14-20-28/h6-20,29-34H,23-25H2,1-5H3/t29-,30-,31+,32-,33+/m1/s1
InChIKeyOPOIZQODZZSLHF-AALIFHQRSA-N
XLogP5.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[Dimethyl(phenyl)silyl]-1-phenylmethoxy-4-phenylsulfanylhex-5-yn-2-ol
CID 10599513
(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844710
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844711
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865
(2R,5R,6S,11S)-3-(benzenesulfonyl)-2-[(4R,5R,6S)-6-[(1S)-3-[tert-butyl(dimethyl)silyl]-1-methoxyprop-2-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5,6-dimethoxy-11-(2-methoxyethoxymethoxy)-11-phenylundecan-4-ol
CID 134981802
(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol
CID 135012279
(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol
CID 135012661
(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol
CID 135012729
[(2S)-5-[(1S,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxy-4-(2-trityloxyethyl)cyclobutyl]-2-hydroxypent-4-ynyl] 4-methylbenzenesulfonate
CID 135016178
(Z,2S)-4-(benzenesulfonyl)-2-[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol
CID 135039015
(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 138982694

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol?
The IUPAC name of [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol (CID 135012278) is [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol.
What is the SMILES notation for [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol?
The canonical SMILES for [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol is C[Si](C)(C)C#C[C@@H]1[C@@H](CO)[C@H]([C@H](COCc2ccccc2)O[Si](C)(C)c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol?
The InChIKey is OPOIZQODZZSLHF-AALIFHQRSA-N. The full InChI is InChI=1S/C33H42O5SSi2/c1-40(2,3)22-21-29-30(23-34)32(33(29)39(35,36)27-17-11-7-12-18-27)31(25-37-24-26-15-9-6-10-16-26)38-41(4,5)28-19-13-8-14-20-28/h6-20,29-34H,23-25H2,1-5H3/t29-,30-,31+,32-,33+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol?
[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol has a molecular weight of 606.93 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol is sourced from PubChem (CID 135012278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).