(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol

C57H106O9Si5 — CID 134976734

IUPAC(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
SMILESCC(C)[Si](OCCC(C)(C)[Si](C)(C)C#CC1[C@@H](CO)O[C@@H](C#CC#C[C@@H]2[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C[Si](C)(C)C)O[C@H]2CO)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C57H106O9Si5/c1-38(2)69(39(3)4,40(5)6)62-33-32-57(19,20)68(24,25)35-30-48-52(37-59)63-49(55(54(48)61)65-70(41(7)8,42(9)10)43(11)12)29-27-26-28-47-51(36-58)64-50(31-34-67(21,22)23)56(53(47)60)66-71(44(13)14,45(15)16)46(17)18/h38-56,58-61H,32-33,36-37H2,1-25H3/t47-,48?,49-,50+,51-,52+,53+,54-,55-,56+/m0/s1
InChIKeyJXBZPBIBCPTBTA-ZDYCIXGESA-N
MW1075.90 g/mol
LogP12.08
Rot. Bonds20

About (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol

(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol (PubChem CID 134976734) has the molecular formula C57H106O9Si5 and a molecular weight of 1075.90 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
PubChem CID134976734
Molecular FormulaC57H106O9Si5
Molecular Weight1075.90 g/mol
Exact Mass1074.67
IUPAC Name(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
SMILESCC(C)[Si](OCCC(C)(C)[Si](C)(C)C#CC1[C@@H](CO)O[C@@H](C#CC#C[C@@H]2[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C[Si](C)(C)C)O[C@H]2CO)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C57H106O9Si5/c1-38(2)69(39(3)4,40(5)6)62-33-32-57(19,20)68(24,25)35-30-48-52(37-59)63-49(55(54(48)61)65-70(41(7)8,42(9)10)43(11)12)29-27-26-28-47-51(36-58)64-50(31-34-67(21,22)23)56(53(47)60)66-71(44(13)14,45(15)16)46(17)18/h38-56,58-61H,32-33,36-37H2,1-25H3/t47-,48?,49-,50+,51-,52+,53+,54-,55-,56+/m0/s1
InChIKeyJXBZPBIBCPTBTA-ZDYCIXGESA-N
XLogP12.08
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.90
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(2S,3R,4R,5S,6S,8R,9R,10R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 11104127
(2S,3S,4S,5R,6S)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 11144353
(2S,3R,4S,5S,6S)-2-(2-bromoethynyl)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-4-ol
CID 100960244
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-2,5-bis(2-trimethylsilylethynyl)oxane-3,4-diol
CID 101196528
(2S,3S,4S,5R,6S)-3-[4-[(2S,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylsilylethynyl)oxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 101678074
[(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
(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol
CID 134885280
[(2S,3R,4S,5R,6R)-3-ethynyl-6-[4-[(2R,3R,4S,5R,6S)-5-ethynyl-6-(hydroxymethyl)-3,4-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]buta-1,3-diynyl]-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
CID 134976415
(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxy-5-[2-tri(propan-2-yl)silyloxyethynyl]oxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 134976733
2-(Hydroxymethyl)-3,5-bis(triethylsilyloxy)-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 135013738
[(2R,3R,4R,5R,6R)-6-ethynyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
CID 90238090

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol (CID 134976734) is (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol is CC(C)[Si](OCCC(C)(C)[Si](C)(C)C#CC1[C@@H](CO)O[C@@H](C#CC#C[C@@H]2[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C[Si](C)(C)C)O[C@H]2CO)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O)(C(C)C)C(C)C.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
The InChIKey is JXBZPBIBCPTBTA-ZDYCIXGESA-N. The full InChI is InChI=1S/C57H106O9Si5/c1-38(2)69(39(3)4,40(5)6)62-33-32-57(19,20)68(24,25)35-30-48-52(37-59)63-49(55(54(48)61)65-70(41(7)8,42(9)10)43(11)12)29-27-26-28-47-51(36-58)64-50(31-34-67(21,22)23)56(53(47)60)66-71(44(13)14,45(15)16)46(17)18/h38-56,58-61H,32-33,36-37H2,1-25H3/t47-,48?,49-,50+,51-,52+,53+,54-,55-,56+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol has a molecular weight of 1075.90 g/mol, XLogP of 12.08, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol is sourced from PubChem (CID 134976734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).