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

C26H34N4O11S — CID 72792832

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C26H34N4O11S/c1-5-19(31)37-14-18-23(39-20(32)6-2)24(40-21(33)7-3)25(41-22(34)8-4)26(38-18)30-13-17(28-29-30)15-9-11-16(12-10-15)42(27,35)36/h9-13,18,23-26H,5-8,14H2,1-4H3,(H2,27,35,36)/t18-,23-,24+,25-,26-/m1/s1
InChIKeyPEHMSVFCQGHWGR-ABNLYDASSA-N
MW610.64 g/mol
LogP1.41
Rot. Bonds12

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

[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate (PubChem CID 72792832) has the molecular formula C26H34N4O11S and a molecular weight of 610.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate
PubChem CID72792832
Molecular FormulaC26H34N4O11S
Molecular Weight610.64 g/mol
Exact Mass610.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C26H34N4O11S/c1-5-19(31)37-14-18-23(39-20(32)6-2)24(40-21(33)7-3)25(41-22(34)8-4)26(38-18)30-13-17(28-29-30)15-9-11-16(12-10-15)42(27,35)36/h9-13,18,23-26H,5-8,14H2,1-4H3,(H2,27,35,36)/t18-,23-,24+,25-,26-/m1/s1
InChIKeyPEHMSVFCQGHWGR-ABNLYDASSA-N
XLogP1.41
TPSA205.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate (CID 72792832) is [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)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)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate?
The InChIKey is PEHMSVFCQGHWGR-ABNLYDASSA-N. The full InChI is InChI=1S/C26H34N4O11S/c1-5-19(31)37-14-18-23(39-20(32)6-2)24(40-21(33)7-3)25(41-22(34)8-4)26(38-18)30-13-17(28-29-30)15-9-11-16(12-10-15)42(27,35)36/h9-13,18,23-26H,5-8,14H2,1-4H3,(H2,27,35,36)/t18-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate has a molecular weight of 610.64 g/mol, XLogP of 1.41, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate is sourced from PubChem (CID 72792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).