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

C24H25BrO10 — CID 118855939

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 118855939) has the molecular formula C24H25BrO10 and a molecular weight of 553.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 118855939
• Molecular Formula: C24H25BrO10
• Molecular Weight: 553.36 g/mol
• Exact Mass: 552.06
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H25BrO10/c1-12(26)30-11-20-21(31-13(2)27)22(32-14(3)28)23(33-15(4)29)24(35-20)34-19-8-6-16-9-18(25)7-5-17(16)10-19/h5-10,20-24H,11H2,1-4H3/t20-,21-,22+,23-,24-/m1/s1
• InChIKey: YJWIJKXVZMWBCT-GNADVCDUSA-N
• XLogP: 3.06
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.36
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 118855939) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is YJWIJKXVZMWBCT-GNADVCDUSA-N. The full InChI is InChI=1S/C24H25BrO10/c1-12(26)30-11-20-21(31-13(2)27)22(32-14(3)28)23(33-15(4)29)24(35-20)34-19-8-6-16-9-18(25)7-5-17(16)10-19/h5-10,20-24H,11H2,1-4H3/t20-,21-,22+,23-,24-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 553.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118855939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).