[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate

C40H33NO9 — CID 131883942

IUPAC[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](C=NOCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H33NO9/c42-37(30-18-8-2-9-19-30)46-28-35(49-39(44)32-22-12-4-13-23-32)36(50-40(45)33-24-14-5-15-25-33)34(48-38(43)31-20-10-3-11-21-31)26-41-47-27-29-16-6-1-7-17-29/h1-26,34-36H,27-28H2/t34-,35+,36+/m0/s1
InChIKeyHTCZBOCTUCJZPO-LIVOIKKVSA-N
MW671.70 g/mol
LogP6.72
Rot. Bonds15

About [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate

[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate (PubChem CID 131883942) has the molecular formula C40H33NO9 and a molecular weight of 671.70 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
PubChem CID131883942
Molecular FormulaC40H33NO9
Molecular Weight671.70 g/mol
Exact Mass671.22
IUPAC Name[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](C=NOCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H33NO9/c42-37(30-18-8-2-9-19-30)46-28-35(49-39(44)32-22-12-4-13-23-32)36(50-40(45)33-24-14-5-15-25-33)34(48-38(43)31-20-10-3-11-21-31)26-41-47-27-29-16-6-1-7-17-29/h1-26,34-36H,27-28H2/t34-,35+,36+/m0/s1
InChIKeyHTCZBOCTUCJZPO-LIVOIKKVSA-N
XLogP6.72
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate
CID 71440078
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
benzyl benzoate
CID 2345
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747
[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate
CID 100996807

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate?
The IUPAC name of [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate (CID 131883942) is [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate is O=C(OC[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](C=NOCc1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate?
The InChIKey is HTCZBOCTUCJZPO-LIVOIKKVSA-N. The full InChI is InChI=1S/C40H33NO9/c42-37(30-18-8-2-9-19-30)46-28-35(49-39(44)32-22-12-4-13-23-32)36(50-40(45)33-24-14-5-15-25-33)34(48-38(43)31-20-10-3-11-21-31)26-41-47-27-29-16-6-1-7-17-29/h1-26,34-36H,27-28H2/t34-,35+,36+/m0/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate?
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate has a molecular weight of 671.70 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate is sourced from PubChem (CID 131883942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).