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

C30H42N4O11S — CID 72792833

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C30H42N4O11S/c1-5-9-23(35)41-18-22-27(43-24(36)10-6-2)28(44-25(37)11-7-3)29(45-26(38)12-8-4)30(42-22)34-17-21(32-33-34)19-13-15-20(16-14-19)46(31,39)40/h13-17,22,27-30H,5-12,18H2,1-4H3,(H2,31,39,40)/t22-,27-,28+,29-,30-/m1/s1
InChIKeyXDLCONKAGDFVRD-NRCRZUOTSA-N
MW666.75 g/mol
LogP2.97
Rot. Bonds16

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

[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate (PubChem CID 72792833) has the molecular formula C30H42N4O11S and a molecular weight of 666.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate
PubChem CID72792833
Molecular FormulaC30H42N4O11S
Molecular Weight666.75 g/mol
Exact Mass666.26
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C30H42N4O11S/c1-5-9-23(35)41-18-22-27(43-24(36)10-6-2)28(44-25(37)11-7-3)29(45-26(38)12-8-4)30(42-22)34-17-21(32-33-34)19-13-15-20(16-14-19)46(31,39)40/h13-17,22,27-30H,5-12,18H2,1-4H3,(H2,31,39,40)/t22-,27-,28+,29-,30-/m1/s1
InChIKeyXDLCONKAGDFVRD-NRCRZUOTSA-N
XLogP2.97
TPSA205.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 52.97
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(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate (CID 72792833) is [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate?
The InChIKey is XDLCONKAGDFVRD-NRCRZUOTSA-N. The full InChI is InChI=1S/C30H42N4O11S/c1-5-9-23(35)41-18-22-27(43-24(36)10-6-2)28(44-25(37)11-7-3)29(45-26(38)12-8-4)30(42-22)34-17-21(32-33-34)19-13-15-20(16-14-19)46(31,39)40/h13-17,22,27-30H,5-12,18H2,1-4H3,(H2,31,39,40)/t22-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate has a molecular weight of 666.75 g/mol, XLogP of 2.97, 16 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(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate is sourced from PubChem (CID 72792833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).