[(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate

C27H28ClN3O10 — CID 118601723

About [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate

[(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 118601723) has the molecular formula C27H28ClN3O10 and a molecular weight of 589.99 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 118601723
• Molecular Formula: C27H28ClN3O10
• Molecular Weight: 589.99 g/mol
• Exact Mass: 589.15
• IUPAC Name: [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4c(c3)ncn4C)cc2Cl)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H28ClN3O10/c1-13(32)36-11-22-23(37-14(2)33)24(38-15(3)34)25(39-16(4)35)27(41-22)40-21-7-6-17(8-19(21)28)18-9-20-26(29-10-18)31(5)12-30-20/h6-10,12,22-25,27H,11H2,1-5H3/t22?,23-,24?,25?,27+/m1/s1
• InChIKey: FJAYIAWCKILOLX-CEVGUIHQSA-N
• XLogP: 2.75
• TPSA: 154.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.99
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate (CID 118601723) is [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4c(c3)ncn4C)cc2Cl)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is FJAYIAWCKILOLX-CEVGUIHQSA-N. The full InChI is InChI=1S/C27H28ClN3O10/c1-13(32)36-11-22-23(37-14(2)33)24(38-15(3)34)25(39-16(4)35)27(41-22)40-21-7-6-17(8-19(21)28)18-9-20-26(29-10-18)31(5)12-30-20/h6-10,12,22-25,27H,11H2,1-5H3/t22?,23-,24?,25?,27+/m1/s1.

What are the key properties of [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate?

[(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 589.99 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118601723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).