(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol

C31H46O5SSi2 — CID 135012279

IUPAC(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol
SMILESCC[Si](CC)(CC)[C@@]1(S(=O)(=O)c2ccccc2)[C@H]([C@H](O)COCc2ccccc2)[C@H](CO)[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C31H46O5SSi2/c1-7-39(8-2,9-3)31(37(34,35)26-18-14-11-15-19-26)28(20-21-38(4,5)6)27(22-32)30(31)29(33)24-36-23-25-16-12-10-13-17-25/h10-19,27-30,32-33H,7-9,22-24H2,1-6H3/t27-,28-,29-,30+,31-/m1/s1
InChIKeyWRFJGVJTMUTUIV-NZUWZFMJSA-N
MW586.94 g/mol
LogP5.56
Rot. Bonds12

About (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol

(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol (PubChem CID 135012279) has the molecular formula C31H46O5SSi2 and a molecular weight of 586.94 g/mol. Its IUPAC name is (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol
PubChem CID135012279
Molecular FormulaC31H46O5SSi2
Molecular Weight586.94 g/mol
Exact Mass586.26
IUPAC Name(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol
SMILESCC[Si](CC)(CC)[C@@]1(S(=O)(=O)c2ccccc2)[C@H]([C@H](O)COCc2ccccc2)[C@H](CO)[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C31H46O5SSi2/c1-7-39(8-2,9-3)31(37(34,35)26-18-14-11-15-19-26)28(20-21-38(4,5)6)27(22-32)30(31)29(33)24-36-23-25-16-12-10-13-17-25/h10-19,27-30,32-33H,7-9,22-24H2,1-6H3/t27-,28-,29-,30+,31-/m1/s1
InChIKeyWRFJGVJTMUTUIV-NZUWZFMJSA-N
XLogP5.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 55.56
H-Bond Donors ≤ 52
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

(1R,2S,4R)-2-(benzenesulfonylmethyl)-3,3-dimethyl-4-phenylmethoxycyclobutan-1-ol
CID 11810530
(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
[(1R,2R,3S,4S)-3-(benzenesulfonyl)-2-[(1R)-1-[dimethyl(phenyl)silyl]oxy-2-phenylmethoxyethyl]-4-(2-trimethylsilylethynyl)cyclobutyl]methanol
CID 135012278
(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
(Z,2S)-4-(benzenesulfonyl)-2-[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol
CID 135039015
(1R)-1-[(3S,4S,6R)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxan-2-yl]-2-tri(propan-2-yl)silyloxyethanol
CID 89941025
(1S,2R,7S)-3-(benzenesulfonyl)-2-hept-1-ynyl-7-methyl-7-phenylmethoxycyclohept-3-en-1-ol
CID 10253993
1-Phenylmethoxy-4-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
CID 10643759
[(2R,3R,4R)-6-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyoxan-2-yl]methanol
CID 11145441
(2R,3S,5R,6S)-2-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-5-phenylmethoxy-6-prop-2-enyloxan-3-ol
CID 11409962
(E)-4-(benzenesulfonyl)-1-phenylmethoxyhex-4-en-2-ol
CID 15421522

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol?
The IUPAC name of (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol (CID 135012279) is (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol.
What is the SMILES notation for (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol?
The canonical SMILES for (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol is CC[Si](CC)(CC)[C@@]1(S(=O)(=O)c2ccccc2)[C@H]([C@H](O)COCc2ccccc2)[C@H](CO)[C@H]1C#C[Si](C)(C)C.
What is the InChIKey of (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol?
The InChIKey is WRFJGVJTMUTUIV-NZUWZFMJSA-N. The full InChI is InChI=1S/C31H46O5SSi2/c1-7-39(8-2,9-3)31(37(34,35)26-18-14-11-15-19-26)28(20-21-38(4,5)6)27(22-32)30(31)29(33)24-36-23-25-16-12-10-13-17-25/h10-19,27-30,32-33H,7-9,22-24H2,1-6H3/t27-,28-,29-,30+,31-/m1/s1.
What are the key properties of (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol?
(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol has a molecular weight of 586.94 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol is sourced from PubChem (CID 135012279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).