(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one

C31H54O5SSi2 — CID 10974014

IUPAC(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one
SMILESC[C@H](CCC(=O)C#CCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H54O5SSi2/c1-25(21-22-27(32)18-16-17-23-35-38(9,10)30(3,4)5)29(36-39(11,12)31(6,7)8)26(2)24-37(33,34)28-19-14-13-15-20-28/h13-15,19-20,25-26,29H,17,21-24H2,1-12H3/t25-,26+,29+/m1/s1
InChIKeyYMVSWTXCLVCNKL-ALTZYDRJSA-N
MW595.01 g/mol
LogP7.89
Rot. Bonds13

About (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one

(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one (PubChem CID 10974014) has the molecular formula C31H54O5SSi2 and a molecular weight of 595.01 g/mol. Its IUPAC name is (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one.

Molecular Properties

Compound Name(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one
PubChem CID10974014
Molecular FormulaC31H54O5SSi2
Molecular Weight595.01 g/mol
Exact Mass594.32
IUPAC Name(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one
SMILESC[C@H](CCC(=O)C#CCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H54O5SSi2/c1-25(21-22-27(32)18-16-17-23-35-38(9,10)30(3,4)5)29(36-39(11,12)31(6,7)8)26(2)24-37(33,34)28-19-14-13-15-20-28/h13-15,19-20,25-26,29H,17,21-24H2,1-12H3/t25-,26+,29+/m1/s1
InChIKeyYMVSWTXCLVCNKL-ALTZYDRJSA-N
XLogP7.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
(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
(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
CID 11479054
trans-(4S,5R)-2-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-triethylsilyloxyethyl)cyclohexan-1-one
CID 11598697
(2R,3S,4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)cyclopentan-1-one
CID 100950607
(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 134878945
3-(Benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxynon-8-en-4-one
CID 89441340
3-(Benzenesulfonyl)propoxy-tert-butyl-dimethylsilane;1-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 161331268
2-[(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-4-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methylcyclopentyl]acetaldehyde
CID 161709193
6-[Tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
CID 10254334
(8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonylnonan-4-one
CID 10365166
(5R,6S,7S)-9-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-3,3,5,7-tetramethylnon-1-en-4-one
CID 10552185

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one?
The IUPAC name of (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one (CID 10974014) is (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one.
What is the SMILES notation for (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one?
The canonical SMILES for (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one is C[C@H](CCC(=O)C#CCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one?
The InChIKey is YMVSWTXCLVCNKL-ALTZYDRJSA-N. The full InChI is InChI=1S/C31H54O5SSi2/c1-25(21-22-27(32)18-16-17-23-35-38(9,10)30(3,4)5)29(36-39(11,12)31(6,7)8)26(2)24-37(33,34)28-19-14-13-15-20-28/h13-15,19-20,25-26,29H,17,21-24H2,1-12H3/t25-,26+,29+/m1/s1.
What are the key properties of (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one?
(8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one has a molecular weight of 595.01 g/mol, XLogP of 7.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R)-11-(benzenesulfonyl)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-8,10-dimethylundec-3-yn-5-one is sourced from PubChem (CID 10974014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).