[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate

C28H32N4O11 — CID 122587871

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 122587871) has the molecular formula C28H32N4O11 and a molecular weight of 600.58 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 122587871
• Molecular Formula: C28H32N4O11
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.21
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3cc(C(=O)NCCCN=[N+]=[N-])ccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H32N4O11/c1-15(33)38-14-23-24(39-16(2)34)25(40-17(3)35)26(41-18(4)36)28(43-23)42-22-9-8-19-12-21(7-6-20(19)13-22)27(37)30-10-5-11-31-32-29/h6-9,12-13,23-26,28H,5,10-11,14H2,1-4H3,(H,30,37)/t23-,24+,25+,26-,28-/m1/s1
• InChIKey: BXKYDQHJHUUIQS-BZTMQRDQSA-N
• XLogP: 2.73
• TPSA: 201.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate (CID 122587871) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3cc(C(=O)NCCCN=[N+]=[N-])ccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BXKYDQHJHUUIQS-BZTMQRDQSA-N. The full InChI is InChI=1S/C28H32N4O11/c1-15(33)38-14-23-24(39-16(2)34)25(40-17(3)35)26(41-18(4)36)28(43-23)42-22-9-8-19-12-21(7-6-20(19)13-22)27(37)30-10-5-11-31-32-29/h6-9,12-13,23-26,28H,5,10-11,14H2,1-4H3,(H,30,37)/t23-,24+,25+,26-,28-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 600.58 g/mol, XLogP of 2.73, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 122587871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).