[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate

C22H36O10 — CID 101130412

IUPAC[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](C=O)OC(=O)C(C)C
InChIInChI=1S/C22H36O10/c1-11(2)19(25)29-10-15(24)17(31-21(27)13(5)6)18(32-22(28)14(7)8)16(9-23)30-20(26)12(3)4/h9,11-18,24H,10H2,1-8H3/t15-,16+,17-,18-/m0/s1
InChIKeyRTFDTKCJNQTZFU-MHORFTMASA-N
MW460.52 g/mol
LogP1.45
Rot. Bonds13

About [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate

[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate (PubChem CID 101130412) has the molecular formula C22H36O10 and a molecular weight of 460.52 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate
PubChem CID101130412
Molecular FormulaC22H36O10
Molecular Weight460.52 g/mol
Exact Mass460.23
IUPAC Name[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](C=O)OC(=O)C(C)C
InChIInChI=1S/C22H36O10/c1-11(2)19(25)29-10-15(24)17(31-21(27)13(5)6)18(32-22(28)14(7)8)16(9-23)30-20(26)12(3)4/h9,11-18,24H,10H2,1-8H3/t15-,16+,17-,18-/m0/s1
InChIKeyRTFDTKCJNQTZFU-MHORFTMASA-N
XLogP1.45
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate?
The IUPAC name of [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate (CID 101130412) is [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate is CC(C)C(=O)OC[C@H](O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](C=O)OC(=O)C(C)C.
What is the InChIKey of [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate?
The InChIKey is RTFDTKCJNQTZFU-MHORFTMASA-N. The full InChI is InChI=1S/C22H36O10/c1-11(2)19(25)29-10-15(24)17(31-21(27)13(5)6)18(32-22(28)14(7)8)16(9-23)30-20(26)12(3)4/h9,11-18,24H,10H2,1-8H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate?
[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate has a molecular weight of 460.52 g/mol, XLogP of 1.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate is sourced from PubChem (CID 101130412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).