tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate

C32H60O6SSi2 — CID 134877812

IUPACtert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
SMILESCC[Si](CC)(CC)O[C@H](CCC(=O)OC(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H60O6SSi2/c1-14-41(15-2,16-3)37-28(22-23-29(33)36-31(6,7)8)26(5)30(38-40(12,13)32(9,10)11)25(4)24-39(34,35)27-20-18-17-19-21-27/h17-21,25-26,28,30H,14-16,22-24H2,1-13H3/t25-,26-,28-,30-/m1/s1
InChIKeyNRRALYUHJDDRST-QXMDYEBFSA-N
MW629.07 g/mol
LogP8.64
Rot. Bonds16

About tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate

tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate (PubChem CID 134877812) has the molecular formula C32H60O6SSi2 and a molecular weight of 629.07 g/mol. Its IUPAC name is tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate.

Molecular Properties

Compound Nametert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
PubChem CID134877812
Molecular FormulaC32H60O6SSi2
Molecular Weight629.07 g/mol
Exact Mass628.36
IUPAC Nametert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
SMILESCC[Si](CC)(CC)O[C@H](CCC(=O)OC(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C32H60O6SSi2/c1-14-41(15-2,16-3)37-28(22-23-29(33)36-31(6,7)8)26(5)30(38-40(12,13)32(9,10)11)25(4)24-39(34,35)27-20-18-17-19-21-27/h17-21,25-26,28,30H,14-16,22-24H2,1-13H3/t25-,26-,28-,30-/m1/s1
InChIKeyNRRALYUHJDDRST-QXMDYEBFSA-N
XLogP8.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
CID 85298163
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
5-(benzenesulfonyl)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yn-2-yl]-3,3-dimethoxy-5-methyloxan-2-one
CID 10985028
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
CID 12050780
ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
CID 57653214
trans-ethyl (1S,2S)-2-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1-carboxylate
CID 58032832
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methyloxolan-2-yl]acetaldehyde
CID 58077675

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate?
The IUPAC name of tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate (CID 134877812) is tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate.
What is the SMILES notation for tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate?
The canonical SMILES for tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate is CC[Si](CC)(CC)O[C@H](CCC(=O)OC(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate?
The InChIKey is NRRALYUHJDDRST-QXMDYEBFSA-N. The full InChI is InChI=1S/C32H60O6SSi2/c1-14-41(15-2,16-3)37-28(22-23-29(33)36-31(6,7)8)26(5)30(38-40(12,13)32(9,10)11)25(4)24-39(34,35)27-20-18-17-19-21-27/h17-21,25-26,28,30H,14-16,22-24H2,1-13H3/t25-,26-,28-,30-/m1/s1.
What are the key properties of tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate?
tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate has a molecular weight of 629.07 g/mol, XLogP of 8.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate is sourced from PubChem (CID 134877812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).