(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol

C17H36O4Si2 — CID 134878533

IUPAC(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol
SMILESC[C@H]([C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C17H36O4Si2/c1-13(14(19)10-11-22(5,6)7)16(20)15(12-18)21-23(8,9)17(2,3)4/h13-16,18-20H,12H2,1-9H3/t13-,14+,15-,16+/m0/s1
InChIKeyGDSMIEAIBHLEDM-XUWVNRHRSA-N
MW360.64 g/mol
LogP2.61
Rot. Bonds6

About (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol

(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol (PubChem CID 134878533) has the molecular formula C17H36O4Si2 and a molecular weight of 360.64 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol
PubChem CID134878533
Molecular FormulaC17H36O4Si2
Molecular Weight360.64 g/mol
Exact Mass360.22
IUPAC Name(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol
SMILESC[C@H]([C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C17H36O4Si2/c1-13(14(19)10-11-22(5,6)7)16(20)15(12-18)21-23(8,9)17(2,3)4/h13-16,18-20H,12H2,1-9H3/t13-,14+,15-,16+/m0/s1
InChIKeyGDSMIEAIBHLEDM-XUWVNRHRSA-N
XLogP2.61
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yne-2,4-diol
CID 11089168
(2S,3S,4S,5R,6S)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 11144353
(2R,3R)-3-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]butane-1,2,4-triol
CID 14061530
(2R,3R,4S,5R)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yne-2,4-diol
CID 101369900
(2R,3S,4R,5S)-3-methyl-4-prop-1-ynyl-1-tri(propan-2-yl)silyloxyhexane-2,5-diol
CID 101369902
(3R,4R,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyl-1-trimethylsilylhept-1-yn-3-ol
CID 101756872
(2R,3R,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-tri(propan-2-yl)silyloxyethyl]-4-methyl-6-trimethylsilylhex-5-yne-1,3-diol
CID 102143529
[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
CID 102303639
(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 134885279
(2R,3S,4R,5R)-3-methyl-4-prop-1-ynyl-1-tri(propan-2-yl)silyloxyhexane-2,5-diol
CID 134934080
(2R,3S,4S,5S)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yne-2,4-diol
CID 134934598
(1S)-1-[(2S,3S)-3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxiran-2-yl]-3-tri(propan-2-yl)silylprop-2-yn-1-ol
CID 134945615

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol (CID 134878533) is (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol is C[C@H]([C@@H](O)[C@H](CO)O[Si](C)(C)C(C)(C)C)[C@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol?
The InChIKey is GDSMIEAIBHLEDM-XUWVNRHRSA-N. The full InChI is InChI=1S/C17H36O4Si2/c1-13(14(19)10-11-22(5,6)7)16(20)15(12-18)21-23(8,9)17(2,3)4/h13-16,18-20H,12H2,1-9H3/t13-,14+,15-,16+/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol?
(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol has a molecular weight of 360.64 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol is sourced from PubChem (CID 134878533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).