[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate

C24H26O10 — CID 102154537

IUPAC[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
SMILESCC(=O)O[C@H](CO)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(C)=O
InChIInChI=1S/C24H26O10/c1-15(27)31-19(13-25)21(33-23(29)17-9-5-3-6-10-17)22(20(14-26)32-16(2)28)34-24(30)18-11-7-4-8-12-18/h3-12,19-22,25-26H,13-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyALVWTTOJYQBAFR-GXRSIYKFSA-N
MW474.46 g/mol
LogP1.29
Rot. Bonds11

About [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate

[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate (PubChem CID 102154537) has the molecular formula C24H26O10 and a molecular weight of 474.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
PubChem CID102154537
Molecular FormulaC24H26O10
Molecular Weight474.46 g/mol
Exact Mass474.15
IUPAC Name[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
SMILESCC(=O)O[C@H](CO)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(C)=O
InChIInChI=1S/C24H26O10/c1-15(27)31-19(13-25)21(33-23(29)17-9-5-3-6-10-17)22(20(14-26)32-16(2)28)34-24(30)18-11-7-4-8-12-18/h3-12,19-22,25-26H,13-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyALVWTTOJYQBAFR-GXRSIYKFSA-N
XLogP1.29
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
CID 54381762
[(2S,3S)-1-hydroxy-3,7-dimethyloct-6-en-2-yl] benzoate
CID 102525258
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
[(2R)-4,4-difluoro-2-hydroperoxy-1-hydroxypentan-3-yl] benzoate
CID 89036015
(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
CID 71228216
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate (CID 102154537) is [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate is CC(=O)O[C@H](CO)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate?
The InChIKey is ALVWTTOJYQBAFR-GXRSIYKFSA-N. The full InChI is InChI=1S/C24H26O10/c1-15(27)31-19(13-25)21(33-23(29)17-9-5-3-6-10-17)22(20(14-26)32-16(2)28)34-24(30)18-11-7-4-8-12-18/h3-12,19-22,25-26H,13-14H2,1-2H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate?
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate has a molecular weight of 474.46 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate is sourced from PubChem (CID 102154537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).