(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one

C32H40O5SSi — CID 134847180

IUPAC(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C32H40O5SSi/c1-25(24-38(34,35)27-14-8-5-9-15-27)30-22-26(23-31(33)37-30)20-21-36-39(32(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,25-26,30H,20-24H2,1-4H3/t25-,26-,30?/m1/s1
InChIKeyWXWWWHOTQJOINI-IRYNNBNGSA-N
MW564.82 g/mol
LogP5.38
Rot. Bonds10

About (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one

(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one (PubChem CID 134847180) has the molecular formula C32H40O5SSi and a molecular weight of 564.82 g/mol. Its IUPAC name is (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one.

Molecular Properties

Compound Name(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
PubChem CID134847180
Molecular FormulaC32H40O5SSi
Molecular Weight564.82 g/mol
Exact Mass564.24
IUPAC Name(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)C1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C32H40O5SSi/c1-25(24-38(34,35)27-14-8-5-9-15-27)30-22-26(23-31(33)37-30)20-21-36-39(32(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,25-26,30H,20-24H2,1-4H3/t25-,26-,30?/m1/s1
InChIKeyWXWWWHOTQJOINI-IRYNNBNGSA-N
XLogP5.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 44580688
4-(4-Acetyloxycyclohexanecarbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
CID 157757019
2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
CID 134847182
1-(Cyclohexanecarbonyloxy)ethanesulfonate;triphenylsulfanium
CID 87529579
trans-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10794865
(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal
CID 10929516
[(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate
CID 10930204
(4R,6R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 10984613
[4-(Benzenesulfonyl)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-yl] acetate
CID 11061125
methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
CID 11080655
ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate
CID 11124620
(2R,6S)-5-(benzenesulfonyl)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-4-oxooctanal
CID 11467175

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one?
The IUPAC name of (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one (CID 134847180) is (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one.
What is the SMILES notation for (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one?
The canonical SMILES for (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one is C[C@H](CS(=O)(=O)c1ccccc1)C1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one?
The InChIKey is WXWWWHOTQJOINI-IRYNNBNGSA-N. The full InChI is InChI=1S/C32H40O5SSi/c1-25(24-38(34,35)27-14-8-5-9-15-27)30-22-26(23-31(33)37-30)20-21-36-39(32(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,25-26,30H,20-24H2,1-4H3/t25-,26-,30?/m1/s1.
What are the key properties of (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one?
(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one has a molecular weight of 564.82 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one is sourced from PubChem (CID 134847180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).