[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

C37H31N3O5 — CID 71528018

IUPAC[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(-c4cc5ccccc5c5ccccc45)nn3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H31N3O5/c1-23-11-15-25(16-12-23)36(41)43-22-34-33(45-37(42)26-17-13-24(2)14-18-26)20-35(44-34)40-21-32(38-39-40)31-19-27-7-3-4-8-28(27)29-9-5-6-10-30(29)31/h3-19,21,33-35H,20,22H2,1-2H3/t33-,34+,35+/m0/s1
InChIKeyWKYAFKNPZMWEPI-BMPTZRATSA-N
MW597.67 g/mol
LogP7.24
Rot. Bonds7

About [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 71528018) has the molecular formula C37H31N3O5 and a molecular weight of 597.67 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID71528018
Molecular FormulaC37H31N3O5
Molecular Weight597.67 g/mol
Exact Mass597.23
IUPAC Name[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(-c4cc5ccccc5c5ccccc45)nn3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H31N3O5/c1-23-11-15-25(16-12-23)36(41)43-22-34-33(45-37(42)26-17-13-24(2)14-18-26)20-35(44-34)40-21-32(38-39-40)31-19-27-7-3-4-8-28(27)29-9-5-6-10-30(29)31/h3-19,21,33-35H,20,22H2,1-2H3/t33-,34+,35+/m0/s1
InChIKeyWKYAFKNPZMWEPI-BMPTZRATSA-N
XLogP7.24
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[(2R,3S,5S)-5-(5-fluoroindol-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 66738032
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757670
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[(2R,3S,5R)-5-[(5S)-5-hydroxy-2-oxoazepan-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 164598749
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274170

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate (CID 71528018) is [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(-c4cc5ccccc5c5ccccc45)nn3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is WKYAFKNPZMWEPI-BMPTZRATSA-N. The full InChI is InChI=1S/C37H31N3O5/c1-23-11-15-25(16-12-23)36(41)43-22-34-33(45-37(42)26-17-13-24(2)14-18-26)20-35(44-34)40-21-32(38-39-40)31-19-27-7-3-4-8-28(27)29-9-5-6-10-30(29)31/h3-19,21,33-35H,20,22H2,1-2H3/t33-,34+,35+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 597.67 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-phenanthren-9-yltriazol-1-yl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 71528018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).