[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate

C30H30N2O10 — CID 129421582

About [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate (PubChem CID 129421582) has the molecular formula C30H30N2O10 and a molecular weight of 578.57 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 129421582
• Molecular Formula: C30H30N2O10
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.19
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H30N2O10/c1-16(33)38-15-25-27(39-17(2)34)28(40-18(3)35)26(30(42-25)41-19(4)36)32-29(37)22-14-24(20-10-6-5-7-11-20)31-23-13-9-8-12-21(22)23/h5-14,25-28,30H,15H2,1-4H3,(H,32,37)/t25-,26+,27-,28-,30-/m0/s1
• InChIKey: VVMNWCWAUDNQKP-WHIZXEAUSA-N
• XLogP: 2.71
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate (CID 129421582) is [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is VVMNWCWAUDNQKP-WHIZXEAUSA-N. The full InChI is InChI=1S/C30H30N2O10/c1-16(33)38-15-25-27(39-17(2)34)28(40-18(3)35)26(30(42-25)41-19(4)36)32-29(37)22-14-24(20-10-6-5-7-11-20)31-23-13-9-8-12-21(22)23/h5-14,25-28,30H,15H2,1-4H3,(H,32,37)/t25-,26+,27-,28-,30-/m0/s1.

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

[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 578.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylquinoline-4-carbonyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 129421582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).