[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate

C33H48O6SSi — CID 134981804

IUPAC[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate
SMILESCC[C@H]1O[C@@H](C(C)(OC(=O)c2ccccc2)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)CC=C1C
InChIInChI=1S/C33H48O6SSi/c1-10-28-24(2)21-22-29(38-28)33(7,39-31(34)26-17-13-11-14-18-26)30(40(35,36)27-19-15-12-16-20-27)25(3)23-37-41(8,9)32(4,5)6/h11-21,25,28-30H,10,22-23H2,1-9H3/t25-,28-,29-,30?,33?/m1/s1
InChIKeyYQAHTCZNBQFZCX-SGCFCSGPSA-N
MW600.89 g/mol
LogP7.62
Rot. Bonds11

About [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate

[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate (PubChem CID 134981804) has the molecular formula C33H48O6SSi and a molecular weight of 600.89 g/mol. Its IUPAC name is [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate.

Molecular Properties

Compound Name[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate
PubChem CID134981804
Molecular FormulaC33H48O6SSi
Molecular Weight600.89 g/mol
Exact Mass600.29
IUPAC Name[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate
SMILESCC[C@H]1O[C@@H](C(C)(OC(=O)c2ccccc2)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)CC=C1C
InChIInChI=1S/C33H48O6SSi/c1-10-28-24(2)21-22-29(38-28)33(7,39-31(34)26-17-13-11-14-18-26)30(40(35,36)27-19-15-12-16-20-27)25(3)23-37-41(8,9)32(4,5)6/h11-21,25,28-30H,10,22-23H2,1-9H3/t25-,28-,29-,30?,33?/m1/s1
InChIKeyYQAHTCZNBQFZCX-SGCFCSGPSA-N
XLogP7.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
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[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
CID 11204201
[(E,8R)-4-(benzenesulfonyl)-1-[(4R,6S)-6-[(2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-tri(propan-2-yl)silyloxynon-1-en-3-yl] benzoate
CID 11468629
isopropyl 2,4-di-O-benzoyl-3-O-t-butyldimethylsilyl-6-O-trityl-1-thio-beta-d-galactopyranoside
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CID 15310100
[(1S,2S,3R,4S)-3-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 60203746
[3-Acetyloxy-5-benzoyloxy-4-[diethyl(propan-2-yl)silyl]oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
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[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate
CID 102462313
(2s,3r,4s,5s,6r)-5-(Benzyloxy)-4-(t-butyldimethylsilyloxy)-6-(hydroxymethyl)-2-(p-tolylthio)tetrahydro-2h-pyran-3-yl benzoate
CID 129861468
(2s,3r,4s,5s,6r)-6-(Acetoxymethyl)-5-(benzyloxy)-4-(t-butyldimethylsilyloxy)-2-(p-tolylthio)tetrahydro-2h-pyran-3-yl benzoate
CID 129861480

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate?
The IUPAC name of [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate (CID 134981804) is [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate.
What is the SMILES notation for [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate?
The canonical SMILES for [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate is CC[C@H]1O[C@@H](C(C)(OC(=O)c2ccccc2)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)CC=C1C.
What is the InChIKey of [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate?
The InChIKey is YQAHTCZNBQFZCX-SGCFCSGPSA-N. The full InChI is InChI=1S/C33H48O6SSi/c1-10-28-24(2)21-22-29(38-28)33(7,39-31(34)26-17-13-11-14-18-26)30(40(35,36)27-19-15-12-16-20-27)25(3)23-37-41(8,9)32(4,5)6/h11-21,25,28-30H,10,22-23H2,1-9H3/t25-,28-,29-,30?,33?/m1/s1.
What are the key properties of [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate?
[(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate has a molecular weight of 600.89 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylpentan-2-yl] benzoate is sourced from PubChem (CID 134981804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).