[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate

C48H37N3O10 — CID 99678986

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1cnn(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C48H37N3O10/c52-44(33-19-7-1-8-20-33)57-32-40(58-45(53)34-21-9-2-10-22-34)42(60-47(55)36-25-13-4-14-26-36)43(61-48(56)37-27-15-5-16-28-37)41(59-46(54)35-23-11-3-12-24-35)39-31-49-51(50-39)38-29-17-6-18-30-38/h1-31,40-43H,32H2/t40-,41-,42-,43-/m1/s1
InChIKeyLBPGVWUVZKBMGN-MRWFHJSOSA-N
MW815.84 g/mol
LogP7.70
Rot. Bonds16

About [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate

[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate (PubChem CID 99678986) has the molecular formula C48H37N3O10 and a molecular weight of 815.84 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate
PubChem CID99678986
Molecular FormulaC48H37N3O10
Molecular Weight815.84 g/mol
Exact Mass815.25
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1cnn(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C48H37N3O10/c52-44(33-19-7-1-8-20-33)57-32-40(58-45(53)34-21-9-2-10-22-34)42(60-47(55)36-25-13-4-14-26-36)43(61-48(56)37-27-15-5-16-28-37)41(59-46(54)35-23-11-3-12-24-35)39-31-49-51(50-39)38-29-17-6-18-30-38/h1-31,40-43H,32H2/t40-,41-,42-,43-/m1/s1
InChIKeyLBPGVWUVZKBMGN-MRWFHJSOSA-N
XLogP7.70
TPSA162.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.84
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(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
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(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
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1,3,4-triacetyloxy-1-(2-phenyltriazol-4-yl)butan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91725286
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate (CID 99678986) is [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate is O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)c1cnn(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate?
The InChIKey is LBPGVWUVZKBMGN-MRWFHJSOSA-N. The full InChI is InChI=1S/C48H37N3O10/c52-44(33-19-7-1-8-20-33)57-32-40(58-45(53)34-21-9-2-10-22-34)42(60-47(55)36-25-13-4-14-26-36)43(61-48(56)37-27-15-5-16-28-37)41(59-46(54)35-23-11-3-12-24-35)39-31-49-51(50-39)38-29-17-6-18-30-38/h1-31,40-43H,32H2/t40-,41-,42-,43-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate?
[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate has a molecular weight of 815.84 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-(2-phenyltriazol-4-yl)pentyl] benzoate is sourced from PubChem (CID 99678986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).