[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate

C30H37N3O10 — CID 101272029

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 101272029) has the molecular formula C30H37N3O10 and a molecular weight of 599.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 101272029
• Molecular Formula: C30H37N3O10
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.25
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CCN(CC)c1ccc(/N=N/c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2)cc1
• InChI: InChI=1S/C30H37N3O10/c1-7-33(8-2)24-13-9-22(10-14-24)31-32-23-11-15-25(16-12-23)42-30-29(41-21(6)37)28(40-20(5)36)27(39-19(4)35)26(43-30)17-38-18(3)34/h9-16,26-30H,7-8,17H2,1-6H3/b32-31+/t26-,27-,28+,29-,30-/m1/s1
• InChIKey: FNTFJNNBLPGZHO-JXAVSJJTSA-N
• XLogP: 4.41
• TPSA: 151.62 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate (CID 101272029) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate is CCN(CC)c1ccc(/N=N/c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is FNTFJNNBLPGZHO-JXAVSJJTSA-N. The full InChI is InChI=1S/C30H37N3O10/c1-7-33(8-2)24-13-9-22(10-14-24)31-32-23-11-15-25(16-12-23)42-30-29(41-21(6)37)28(40-20(5)36)27(39-19(4)35)26(43-30)17-38-18(3)34/h9-16,26-30H,7-8,17H2,1-6H3/b32-31+/t26-,27-,28+,29-,30-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 599.64 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101272029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).