[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate

C27H33N3O9 — CID 11017025

About [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 11017025) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate
• PubChem CID: 11017025
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(COCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C27H33N3O9/c1-18(31)36-17-23-25(37-16-20-7-5-4-6-8-20)26(38-19(2)32)24(29-30-28)27(39-23)35-14-13-34-15-21-9-11-22(33-3)12-10-21/h4-12,23-27H,13-17H2,1-3H3/t23-,24-,25-,26-,27+/m1/s1
• InChIKey: QEFQIYVYYWPCMN-ACFIUOAZSA-N
• XLogP: 3.71
• TPSA: 147.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate (CID 11017025) is [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate is COc1ccc(COCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])cc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate?

The InChIKey is QEFQIYVYYWPCMN-ACFIUOAZSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-18(31)36-17-23-25(37-16-20-7-5-4-6-8-20)26(38-19(2)32)24(29-30-28)27(39-23)35-14-13-34-15-21-9-11-22(33-3)12-10-21/h4-12,23-27H,13-17H2,1-3H3/t23-,24-,25-,26-,27+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 543.57 g/mol, XLogP of 3.71, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]-3-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11017025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).