methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C22H31N3O9 — CID 131998158

IUPACmethyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCc1cn([C@H]2C=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H]2C)nn1
InChIInChI=1S/C22H31N3O9/c1-7-8-16-10-25(24-23-16)17-9-18(22(29)30-6)34-20(12(17)2)21(33-15(5)28)19(32-14(4)27)11-31-13(3)26/h9-10,12,17,19-21H,7-8,11H2,1-6H3/t12-,17+,19-,20-,21-/m1/s1
InChIKeyJCPWFNYIINGAFZ-IQUYCSQLSA-N
MW481.50 g/mol
LogP1.29
Rot. Bonds10

About methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 131998158) has the molecular formula C22H31N3O9 and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID131998158
Molecular FormulaC22H31N3O9
Molecular Weight481.50 g/mol
Exact Mass481.21
IUPAC Namemethyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCCc1cn([C@H]2C=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H]2C)nn1
InChIInChI=1S/C22H31N3O9/c1-7-8-16-10-25(24-23-16)17-9-18(22(29)30-6)34-20(12(17)2)21(33-15(5)28)19(32-14(4)27)11-31-13(3)26/h9-10,12,17,19-21H,7-8,11H2,1-6H3/t12-,17+,19-,20-,21-/m1/s1
InChIKeyJCPWFNYIINGAFZ-IQUYCSQLSA-N
XLogP1.29
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 131998158) is methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCc1cn([C@H]2C=C(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@@H]2C)nn1.
What is the InChIKey of methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JCPWFNYIINGAFZ-IQUYCSQLSA-N. The full InChI is InChI=1S/C22H31N3O9/c1-7-8-16-10-25(24-23-16)17-9-18(22(29)30-6)34-20(12(17)2)21(33-15(5)28)19(32-14(4)27)11-31-13(3)26/h9-10,12,17,19-21H,7-8,11H2,1-6H3/t12-,17+,19-,20-,21-/m1/s1.
What are the key properties of methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 1.29, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-methyl-4-(4-propyltriazol-1-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 131998158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).