(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-ol

C26H44O5SSi — CID 134940080

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-ol
SMILESCC[C@H]1O[C@@H](C(C)(O)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)CC=C1C
InChIInChI=1S/C26H44O5SSi/c1-10-22-19(2)16-17-23(31-22)26(7,27)24(32(28,29)21-14-12-11-13-15-21)20(3)18-30-33(8,9)25(4,5)6/h11-16,20,22-24,27H,10,17-18H2,1-9H3/t20-,22-,23-,24?,26?/m1/s1
InChIKeyBXSYRDURBQNGJZ-RJJYAXQESA-N
MW496.79 g/mol
LogP5.75
Rot. Bonds9

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-ol

(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-ol (PubChem CID 134940080) has the molecular formula C26H44O5SSi and a molecular weight of 496.79 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-ol.

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-ol
PubChem CID134940080
Molecular FormulaC26H44O5SSi
Molecular Weight496.79 g/mol
Exact Mass496.27
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-ol
SMILESCC[C@H]1O[C@@H](C(C)(O)C([C@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)CC=C1C
InChIInChI=1S/C26H44O5SSi/c1-10-22-19(2)16-17-23(31-22)26(7,27)24(32(28,29)21-14-12-11-13-15-21)20(3)18-30-33(8,9)25(4,5)6/h11-16,20,22-24,27H,10,17-18H2,1-9H3/t20-,22-,23-,24?,26?/m1/s1
InChIKeyBXSYRDURBQNGJZ-RJJYAXQESA-N
XLogP5.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
CID 10898068
[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
CID 11027712
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
tert-butyl-[(2R,3S)-2,3-dimethyl-4,4-bis(phenylselanyl)butoxy]-dimethylsilane
CID 10720890
(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
trans-(2S,3S)-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2,3-diphenylcyclopropane-1-carboxamide
CID 11235965
tert-butyl-[(2R)-2-[[difluoro(oxo)-λ6-sulfanylidene]amino]-2-phenylethoxy]-dimethylsilane
CID 153432727
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 16743318
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 161407322
[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-(benzenesulfonyl)-3-methylpent-4-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 10973609
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
CID 10546896

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-ol?
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-ol (CID 134940080) 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-ol.
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-ol?
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-ol is CC[C@H]1O[C@@H](C(C)(O)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-ol?
The InChIKey is BXSYRDURBQNGJZ-RJJYAXQESA-N. The full InChI is InChI=1S/C26H44O5SSi/c1-10-22-19(2)16-17-23(31-22)26(7,27)24(32(28,29)21-14-12-11-13-15-21)20(3)18-30-33(8,9)25(4,5)6/h11-16,20,22-24,27H,10,17-18H2,1-9H3/t20-,22-,23-,24?,26?/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-ol?
(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-ol has a molecular weight of 496.79 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-ol is sourced from PubChem (CID 134940080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).