[(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate

C23H24INO11 — CID 129099797

About [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate

[(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate (PubChem CID 129099797) has the molecular formula C23H24INO11 and a molecular weight of 617.35 g/mol. Its IUPAC name is [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 129099797
• Molecular Formula: C23H24INO11
• Molecular Weight: 617.35 g/mol
• Exact Mass: 617.04
• IUPAC Name: [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC(C)=O)[C@@H](Nc2ccc3cc(I)c(=O)oc3c2)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H24INO11/c1-10(26)31-9-18-20(32-11(2)27)21(33-12(3)28)19(23(36-18)34-13(4)29)25-15-6-5-14-7-16(24)22(30)35-17(14)8-15/h5-8,18-21,23,25H,9H2,1-4H3/t18?,19-,20+,21?,23?/m0/s1
• InChIKey: SHKHGYIMXMXSHF-CCAOLAKBSA-N
• XLogP: 1.89
• TPSA: 156.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.35
LogP ≤ 5	1.89
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate (CID 129099797) is [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)[C@@H](Nc2ccc3cc(I)c(=O)oc3c2)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate?

The InChIKey is SHKHGYIMXMXSHF-CCAOLAKBSA-N. The full InChI is InChI=1S/C23H24INO11/c1-10(26)31-9-18-20(32-11(2)27)21(33-12(3)28)19(23(36-18)34-13(4)29)25-15-6-5-14-7-16(24)22(30)35-17(14)8-15/h5-8,18-21,23,25H,9H2,1-4H3/t18?,19-,20+,21?,23?/m0/s1.

What are the key properties of [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate?

[(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate has a molecular weight of 617.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3,4,6-triacetyloxy-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 129099797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).