[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate

C28H36N4O10 — CID 139611922

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate (PubChem CID 139611922) has the molecular formula C28H36N4O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate
• PubChem CID: 139611922
• Molecular Formula: C28H36N4O10
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.24
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCCCCCCCN2C(=O)c3ccccc3C2=O)[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H36N4O10/c1-17(33)39-16-22-24(40-18(2)34)25(41-19(3)35)23(30-31-29)28(42-22)38-15-11-7-5-4-6-10-14-32-26(36)20-12-8-9-13-21(20)27(32)37/h8-9,12-13,22-25,28H,4-7,10-11,14-16H2,1-3H3/t22-,23+,24-,25-,28+/m1/s1
• InChIKey: BYKVLKMWWFPSKL-SMOQRCJMSA-N
• XLogP: 3.47
• TPSA: 183.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	3.47
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate (CID 139611922) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCCCCCCCN2C(=O)c3ccccc3C2=O)[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate?

The InChIKey is BYKVLKMWWFPSKL-SMOQRCJMSA-N. The full InChI is InChI=1S/C28H36N4O10/c1-17(33)39-16-22-24(40-18(2)34)25(41-19(3)35)23(30-31-29)28(42-22)38-15-11-7-5-4-6-10-14-32-26(36)20-12-8-9-13-21(20)27(32)37/h8-9,12-13,22-25,28H,4-7,10-11,14-16H2,1-3H3/t22-,23+,24-,25-,28+/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate has a molecular weight of 588.61 g/mol, XLogP of 3.47, 15 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)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139611922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).