[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate

C26H44O6Si — CID 101178494

IUPAC[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate
SMILESCCC(=O)O[C@H](C)[C@H](O)[C@H](C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C26H44O6Si/c1-10-24(27)31-21(9)25(28)20(8)23(32-26(29)22-14-12-11-13-15-22)16-30-33(17(2)3,18(4)5)19(6)7/h11-15,17-21,23,25,28H,10,16H2,1-9H3/t20-,21-,23+,25-/m1/s1
InChIKeyGEMYKKCCJXOQQO-NTNMUZRVSA-N
MW480.72 g/mol
LogP5.74
Rot. Bonds13

About [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate

[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate (PubChem CID 101178494) has the molecular formula C26H44O6Si and a molecular weight of 480.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate
PubChem CID101178494
Molecular FormulaC26H44O6Si
Molecular Weight480.72 g/mol
Exact Mass480.29
IUPAC Name[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate
SMILESCCC(=O)O[C@H](C)[C@H](O)[C@H](C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C26H44O6Si/c1-10-24(27)31-21(9)25(28)20(8)23(32-26(29)22-14-12-11-13-15-22)16-30-33(17(2)3,18(4)5)19(6)7/h11-15,17-21,23,25,28H,10,16H2,1-9H3/t20-,21-,23+,25-/m1/s1
InChIKeyGEMYKKCCJXOQQO-NTNMUZRVSA-N
XLogP5.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate (CID 101178494) is [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate is CCC(=O)O[C@H](C)[C@H](O)[C@H](C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate?
The InChIKey is GEMYKKCCJXOQQO-NTNMUZRVSA-N. The full InChI is InChI=1S/C26H44O6Si/c1-10-24(27)31-21(9)25(28)20(8)23(32-26(29)22-14-12-11-13-15-22)16-30-33(17(2)3,18(4)5)19(6)7/h11-15,17-21,23,25,28H,10,16H2,1-9H3/t20-,21-,23+,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate?
[(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate has a molecular weight of 480.72 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-hydroxy-3-methyl-5-propanoyloxy-1-tri(propan-2-yl)silyloxyhexan-2-yl] benzoate is sourced from PubChem (CID 101178494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).