[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate

C30H26BrIN2O11 — CID 135912087

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 135912087) has the molecular formula C30H26BrIN2O11 and a molecular weight of 797.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 135912087
• Molecular Formula: C30H26BrIN2O11
• Molecular Weight: 797.35 g/mol
• Exact Mass: 795.98
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(O)c(C3=c4cc(I)ccc4=NC3=O)c3cc(Br)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H26BrIN2O11/c1-12(35)41-11-22-25(42-13(2)36)26(43-14(3)37)27(44-15(4)38)30(45-22)34-21-8-5-16(31)9-19(21)24(29(34)40)23-18-10-17(32)6-7-20(18)33-28(23)39/h5-10,22,25-27,30,40H,11H2,1-4H3/t22-,25-,26+,27-,30-/m1/s1
• InChIKey: KTTNEZRZBMHBIJ-FRLFRUAOSA-N
• XLogP: 2.33
• TPSA: 169.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.35
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate (CID 135912087) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(O)c(C3=c4cc(I)ccc4=NC3=O)c3cc(Br)ccc32)[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-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is KTTNEZRZBMHBIJ-FRLFRUAOSA-N. The full InChI is InChI=1S/C30H26BrIN2O11/c1-12(35)41-11-22-25(42-13(2)36)26(43-14(3)37)27(44-15(4)38)30(45-22)34-21-8-5-16(31)9-19(21)24(29(34)40)23-18-10-17(32)6-7-20(18)33-28(23)39/h5-10,22,25-27,30,40H,11H2,1-4H3/t22-,25-,26+,27-,30-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 797.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135912087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).