(2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one

C21H52O6Si5 — CID 88707263

IUPAC(2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one
SMILESC[Si](C)(C)O[C@@](C(=O)[Si](C)(C)C)([C@@](O[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H52O6Si5/c1-28(2,3)19(25)21(30(7,8)9,27-32(13,14)15)20(29(4,5)6,26-31(10,11)12)18(24)17(23)16-22/h17-18,22-24H,16H2,1-15H3/t17-,18-,20-,21-/m1/s1
InChIKeyXMWBEFNVBRHGIA-VURPSTOHSA-N
MW541.07 g/mol
LogP4.08
Rot. Bonds12

About (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one

(2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one (PubChem CID 88707263) has the molecular formula C21H52O6Si5 and a molecular weight of 541.07 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one
PubChem CID88707263
Molecular FormulaC21H52O6Si5
Molecular Weight541.07 g/mol
Exact Mass540.26
IUPAC Name(2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one
SMILESC[Si](C)(C)O[C@@](C(=O)[Si](C)(C)C)([C@@](O[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H52O6Si5/c1-28(2,3)19(25)21(30(7,8)9,27-32(13,14)15)20(29(4,5)6,26-31(10,11)12)18(24)17(23)16-22/h17-18,22-24H,16H2,1-15H3/t17-,18-,20-,21-/m1/s1
InChIKeyXMWBEFNVBRHGIA-VURPSTOHSA-N
XLogP4.08
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one?
The IUPAC name of (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one (CID 88707263) is (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one.
What is the SMILES notation for (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one?
The canonical SMILES for (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one is C[Si](C)(C)O[C@@](C(=O)[Si](C)(C)C)([C@@](O[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one?
The InChIKey is XMWBEFNVBRHGIA-VURPSTOHSA-N. The full InChI is InChI=1S/C21H52O6Si5/c1-28(2,3)19(25)21(30(7,8)9,27-32(13,14)15)20(29(4,5)6,26-31(10,11)12)18(24)17(23)16-22/h17-18,22-24H,16H2,1-15H3/t17-,18-,20-,21-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one?
(2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one has a molecular weight of 541.07 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,5,6-trihydroxy-1,2,3-tris(trimethylsilyl)-2,3-bis(trimethylsilyloxy)hexan-1-one is sourced from PubChem (CID 88707263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).