[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate

C30H30N4O11 — CID 127045885

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 127045885) has the molecular formula C30H30N4O11 and a molecular weight of 622.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-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-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 127045885
• Molecular Formula: C30H30N4O11
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-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\c4ccco4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H30N4O11/c1-16(35)41-15-25-26(42-17(2)36)27(43-18(3)37)28(44-19(4)38)30(45-25)34-14-20(31-32-34)13-33-24-10-6-5-9-22(24)23(29(33)39)12-21-8-7-11-40-21/h5-12,14,25-28,30H,13,15H2,1-4H3/b23-12-/t25-,26-,27+,28-,30-/m1/s1
• InChIKey: WXPSEUCNLMHQMV-XGAVJLGYSA-N
• XLogP: 2.21
• TPSA: 178.59 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-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-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 127045885) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-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-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-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-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-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\c4ccco4)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-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is WXPSEUCNLMHQMV-XGAVJLGYSA-N. The full InChI is InChI=1S/C30H30N4O11/c1-16(35)41-15-25-26(42-17(2)36)27(43-18(3)37)28(44-19(4)38)30(45-25)34-14-20(31-32-34)13-33-24-10-6-5-9-22(24)23(29(33)39)12-21-8-7-11-40-21/h5-12,14,25-28,30H,13,15H2,1-4H3/b23-12-/t25-,26-,27+,28-,30-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 622.59 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 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-triacetyloxy-6-[4-[[(3Z)-3-(furan-2-ylmethylidene)-2-oxoindol-1-yl]methyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 127045885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).