methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate

C23H25N3O7 — CID 58292369

IUPACmethyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
SMILESCC[C@H]1O[C@@H](n2nc(C(=O)OC)nc2C#Cc2ccc(C)cc2)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H25N3O7/c1-6-17-19(31-14(3)27)20(32-15(4)28)22(33-17)26-18(24-21(25-26)23(29)30-5)12-11-16-9-7-13(2)8-10-16/h7-10,17,19-20,22H,6H2,1-5H3/t17-,19?,20+,22-/m1/s1
InChIKeyZEKGRXFFZBKNMX-FTNJLOLWSA-N
MW455.47 g/mol
LogP1.94
Rot. Bonds5

About methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate (PubChem CID 58292369) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
PubChem CID58292369
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Namemethyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
SMILESCC[C@H]1O[C@@H](n2nc(C(=O)OC)nc2C#Cc2ccc(C)cc2)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H25N3O7/c1-6-17-19(31-14(3)27)20(32-15(4)28)22(33-17)26-18(24-21(25-26)23(29)30-5)12-11-16-9-7-13(2)8-10-16/h7-10,17,19-20,22H,6H2,1-5H3/t17-,19?,20+,22-/m1/s1
InChIKeyZEKGRXFFZBKNMX-FTNJLOLWSA-N
XLogP1.94
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate (CID 58292369) is methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate is CC[C@H]1O[C@@H](n2nc(C(=O)OC)nc2C#Cc2ccc(C)cc2)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is ZEKGRXFFZBKNMX-FTNJLOLWSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-6-17-19(31-14(3)27)20(32-15(4)28)22(33-17)26-18(24-21(25-26)23(29)30-5)12-11-16-9-7-13(2)8-10-16/h7-10,17,19-20,22H,6H2,1-5H3/t17-,19?,20+,22-/m1/s1.
What are the key properties of methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 58292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).