[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate

C34H34N4O10 — CID 127047883

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 127047883) has the molecular formula C34H34N4O10 and a molecular weight of 658.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 127047883
• Molecular Formula: C34H34N4O10
• Molecular Weight: 658.66 g/mol
• Exact Mass: 658.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(CN3C(=O)/C(=C/C=C/c4ccccc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H34N4O10/c1-20(39)44-19-29-30(45-21(2)40)31(46-22(3)41)32(47-23(4)42)34(48-29)38-18-25(35-36-38)17-37-28-16-9-8-14-26(28)27(33(37)43)15-10-13-24-11-6-5-7-12-24/h5-16,18,29-32,34H,17,19H2,1-4H3/b13-10+,27-15+/t29-,30-,31+,32-,34-/m1/s1
• InChIKey: UUWPCUOLIISNAF-GEHLOEJCSA-N
• XLogP: 3.18
• TPSA: 165.45 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 127047883) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(CN3C(=O)/C(=C/C=C/c4ccccc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is UUWPCUOLIISNAF-GEHLOEJCSA-N. The full InChI is InChI=1S/C34H34N4O10/c1-20(39)44-19-29-30(45-21(2)40)31(46-22(3)41)32(47-23(4)42)34(48-29)38-18-25(35-36-38)17-37-28-16-9-8-14-26(28)27(33(37)43)15-10-13-24-11-6-5-7-12-24/h5-16,18,29-32,34H,17,19H2,1-4H3/b13-10+,27-15+/t29-,30-,31+,32-,34-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 658.66 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3E)-2-oxo-3-[(E)-3-phenylprop-2-enylidene]indol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127047883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).