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

C21H52O6Si5 — CID 22824052

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

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

(3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one (PubChem CID 22824052) has the molecular formula C21H52O6Si5 and a molecular weight of 541.07 g/mol. Its IUPAC name is (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one
PubChem CID22824052
Molecular FormulaC21H52O6Si5
Molecular Weight541.07 g/mol
Exact Mass540.26
IUPAC Name(3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one
SMILESC[Si](C)(C)OC(C(=O)[C@@](O[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C21H52O6Si5/c1-28(2,3)20(26-31(10,11)12,18(24)17(23)16-22)19(25)21(29(4,5)6,30(7,8)9)27-32(13,14)15/h17-18,22-24H,16H2,1-15H3/t17-,18-,20-/m1/s1
InChIKeyAEQYAGJBVHYMFI-QWFCFKBJSA-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 (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one?
The IUPAC name of (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one (CID 22824052) is (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one.
What is the SMILES notation for (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one?
The canonical SMILES for (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one is C[Si](C)(C)OC(C(=O)[C@@](O[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one?
The InChIKey is AEQYAGJBVHYMFI-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H52O6Si5/c1-28(2,3)20(26-31(10,11)12,18(24)17(23)16-22)19(25)21(29(4,5)6,30(7,8)9)27-32(13,14)15/h17-18,22-24H,16H2,1-15H3/t17-,18-,20-/m1/s1.
What are the key properties of (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one?
(3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-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 (3R,4R,5R)-4,5,6-trihydroxy-1,1,3-tris(trimethylsilyl)-1,3-bis(trimethylsilyloxy)hexan-2-one is sourced from PubChem (CID 22824052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).