[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

C26H33N3O9 — CID 71541579

IUPAC[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C26H33N3O9/c1-5-19(30)34-15-18-23(36-20(31)6-2)24(37-21(32)7-3)25(38-22(33)8-4)26(35-18)29-14-17(27-28-29)16-12-10-9-11-13-16/h9-14,18,23-26H,5-8,15H2,1-4H3/t18-,23-,24+,25-,26-/m1/s1
InChIKeyFWCHVMZKZHIGMP-ABNLYDASSA-N
MW531.56 g/mol
LogP2.76
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (PubChem CID 71541579) has the molecular formula C26H33N3O9 and a molecular weight of 531.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
PubChem CID71541579
Molecular FormulaC26H33N3O9
Molecular Weight531.56 g/mol
Exact Mass531.22
IUPAC Name[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C26H33N3O9/c1-5-19(30)34-15-18-23(36-20(31)6-2)24(37-21(32)7-3)25(38-22(33)8-4)26(35-18)29-14-17(27-28-29)16-12-10-9-11-13-16/h9-14,18,23-26H,5-8,15H2,1-4H3/t18-,23-,24+,25-,26-/m1/s1
InChIKeyFWCHVMZKZHIGMP-ABNLYDASSA-N
XLogP2.76
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (CID 71541579) is [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The InChIKey is FWCHVMZKZHIGMP-ABNLYDASSA-N. The full InChI is InChI=1S/C26H33N3O9/c1-5-19(30)34-15-18-23(36-20(31)6-2)24(37-21(32)7-3)25(38-22(33)8-4)26(35-18)29-14-17(27-28-29)16-12-10-9-11-13-16/h9-14,18,23-26H,5-8,15H2,1-4H3/t18-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate has a molecular weight of 531.56 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 71541579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).