[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate

C34H31NO10 — CID 90294860

IUPAC[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
SMILESNOC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C34H31NO10/c35-41-22-28(43-32(38)24-15-7-2-8-16-24)30(45-34(40)26-19-11-4-12-20-26)29(44-33(39)25-17-9-3-10-18-25)27(21-36)42-31(37)23-13-5-1-6-14-23/h1-20,27-30,36H,21-22,35H2/t27-,28-,29-,30-/m1/s1
InChIKeyVVFAEUOEQCPHKR-SKKKGAJSSA-N
MW613.62 g/mol
LogP3.77
Rot. Bonds14

About [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate

[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate (PubChem CID 90294860) has the molecular formula C34H31NO10 and a molecular weight of 613.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
PubChem CID90294860
Molecular FormulaC34H31NO10
Molecular Weight613.62 g/mol
Exact Mass613.19
IUPAC Name[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
SMILESNOC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1
InChIInChI=1S/C34H31NO10/c35-41-22-28(43-32(38)24-15-7-2-8-16-24)30(45-34(40)26-19-11-4-12-20-26)29(44-33(39)25-17-9-3-10-18-25)27(21-36)42-31(37)23-13-5-1-6-14-23/h1-20,27-30,36H,21-22,35H2/t27-,28-,29-,30-/m1/s1
InChIKeyVVFAEUOEQCPHKR-SKKKGAJSSA-N
XLogP3.77
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
CID 54381762
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
2,3-dihydroxypropanoyl benzoate
CID 87057662
(5-amino-3-benzoyloxy-4-hydroxypentan-2-yl) benzoate
CID 71228216

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate (CID 90294860) is [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate is NOC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate?
The InChIKey is VVFAEUOEQCPHKR-SKKKGAJSSA-N. The full InChI is InChI=1S/C34H31NO10/c35-41-22-28(43-32(38)24-15-7-2-8-16-24)30(45-34(40)26-19-11-4-12-20-26)29(44-33(39)25-17-9-3-10-18-25)27(21-36)42-31(37)23-13-5-1-6-14-23/h1-20,27-30,36H,21-22,35H2/t27-,28-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate?
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate has a molecular weight of 613.62 g/mol, XLogP of 3.77, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate is sourced from PubChem (CID 90294860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).