(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol

C31H48O5SSi3 — CID 135012775

IUPAC(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)c1ccccc1)[C@H]1[C@H](O)[C@@H](C#C[Si](C)(C)C)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H48O5SSi3/c1-31(2,3)40(9,10)35-23-27(36-39(7,8)25-19-15-12-16-20-25)28-29(32)26(21-22-38(4,5)6)30(28)37(33,34)24-17-13-11-14-18-24/h11-20,26-30,32H,23H2,1-10H3/t26-,27+,28+,29-,30+/m1/s1
InChIKeyXIOHOBIGVRTIII-QBHLCAJUSA-N
MW617.05 g/mol
LogP5.84
Rot. Bonds9

About (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol

(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol (PubChem CID 135012775) has the molecular formula C31H48O5SSi3 and a molecular weight of 617.05 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
PubChem CID135012775
Molecular FormulaC31H48O5SSi3
Molecular Weight617.05 g/mol
Exact Mass616.25
IUPAC Name(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)c1ccccc1)[C@H]1[C@H](O)[C@@H](C#C[Si](C)(C)C)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H48O5SSi3/c1-31(2,3)40(9,10)35-23-27(36-39(7,8)25-19-15-12-16-20-25)28-29(32)26(21-22-38(4,5)6)30(28)37(33,34)24-17-13-11-14-18-24/h11-20,26-30,32H,23H2,1-10H3/t26-,27+,28+,29-,30+/m1/s1
InChIKeyXIOHOBIGVRTIII-QBHLCAJUSA-N
XLogP5.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 55.84
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

(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
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
(1R,2S,3S,4R)-3-(benzenesulfonyl)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 44126560
(1R,2R,3R,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 44126561
(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 138980721
2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol
CID 10025953
(2S,7S,8R,9S,12R)-4-(benzenesulfonyl)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(4S,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-8-methyltetradecan-5-ol
CID 10876806
(2S,3R)-3-[2-(benzenesulfonyl)ethyl]-5-trimethylsilylpent-4-yne-1,2-diol
CID 11313820
(2S,3R)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol
CID 11450672
(5R)-4-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexan-2-ol
CID 11784011
(2R,3S)-5-(benzenesulfonyl)-2-(2-trimethylsilylethynyl)pentane-1,3-diol
CID 101142641
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcycloheptan-1-ol
CID 101200594

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol?
The IUPAC name of (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol (CID 135012775) is (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol.
What is the SMILES notation for (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol?
The canonical SMILES for (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol is CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)c1ccccc1)[C@H]1[C@H](O)[C@@H](C#C[Si](C)(C)C)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol?
The InChIKey is XIOHOBIGVRTIII-QBHLCAJUSA-N. The full InChI is InChI=1S/C31H48O5SSi3/c1-31(2,3)40(9,10)35-23-27(36-39(7,8)25-19-15-12-16-20-25)28-29(32)26(21-22-38(4,5)6)30(28)37(33,34)24-17-13-11-14-18-24/h11-20,26-30,32H,23H2,1-10H3/t26-,27+,28+,29-,30+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol?
(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol has a molecular weight of 617.05 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol is sourced from PubChem (CID 135012775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).