[(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C34H43N3O10 — CID 101117591

About [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101117591) has the molecular formula C34H43N3O10 and a molecular weight of 653.73 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 101117591
• Molecular Formula: C34H43N3O10
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.29
• IUPAC Name: [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](Oc2ccc(CCC(=O)OCc3ccccc3)cc2)O[C@@H]1COC(=O)C(C)(C)C
• InChI: InChI=1S/C34H43N3O10/c1-21(38)44-28-25(20-43-31(40)33(2,3)4)46-30(27(36-37-35)29(28)47-32(41)34(5,6)7)45-24-16-13-22(14-17-24)15-18-26(39)42-19-23-11-9-8-10-12-23/h8-14,16-17,25,27-30H,15,18-20H2,1-7H3/t25-,27+,28-,29-,30-/m1/s1
• InChIKey: KZAWHUWLZDPFBE-PMPPGDGWSA-N
• XLogP: 5.62
• TPSA: 172.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101117591) is [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](Oc2ccc(CCC(=O)OCc3ccccc3)cc2)O[C@@H]1COC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is KZAWHUWLZDPFBE-PMPPGDGWSA-N. The full InChI is InChI=1S/C34H43N3O10/c1-21(38)44-28-25(20-43-31(40)33(2,3)4)46-30(27(36-37-35)29(28)47-32(41)34(5,6)7)45-24-16-13-22(14-17-24)15-18-26(39)42-19-23-11-9-8-10-12-23/h8-14,16-17,25,27-30H,15,18-20H2,1-7H3/t25-,27+,28-,29-,30-/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 653.73 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101117591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).