[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol

C28H52O4Si2 — CID 102303639

IUPAC[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
SMILESC#C[C@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C)O[C@@H]1CO
InChIInChI=1S/C28H52O4Si2/c1-15-24-26(17-29)30-25(16-2)28(32-34(21(9)10,22(11)12)23(13)14)27(24)31-33(18(3)4,19(5)6)20(7)8/h1-2,18-29H,17H2,3-14H3/t24-,25-,26-,27+,28-/m1/s1
InChIKeyZITMTIGBAZEMJJ-VNFNVIIVSA-N
MW508.89 g/mol
LogP6.75
Rot. Bonds11

About [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol

[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol (PubChem CID 102303639) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
PubChem CID102303639
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Name[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
SMILESC#C[C@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C)O[C@@H]1CO
InChIInChI=1S/C28H52O4Si2/c1-15-24-26(17-29)30-25(16-2)28(32-34(21(9)10,22(11)12)23(13)14)27(24)31-33(18(3)4,19(5)6)20(7)8/h1-2,18-29H,17H2,3-14H3/t24-,25-,26-,27+,28-/m1/s1
InChIKeyZITMTIGBAZEMJJ-VNFNVIIVSA-N
XLogP6.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 56.75
H-Bond Donors ≤ 51
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

(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,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol
CID 134878533
(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)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-trimethylsilylethynyl)-1,3-dioxan-4-yl]ethanol
CID 134938289
(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
[(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
(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
2-(Hydroxymethyl)-3,5-bis(triethylsilyloxy)-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 135013738

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol (CID 102303639) is [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol is C#C[C@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
The InChIKey is ZITMTIGBAZEMJJ-VNFNVIIVSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-15-24-26(17-29)30-25(16-2)28(32-34(21(9)10,22(11)12)23(13)14)27(24)31-33(18(3)4,19(5)6)20(7)8/h1-2,18-29H,17H2,3-14H3/t24-,25-,26-,27+,28-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol?
[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol has a molecular weight of 508.89 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol is sourced from PubChem (CID 102303639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).