[(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

C23H25FO9 — CID 167510924

About [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

[(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 167510924) has the molecular formula C23H25FO9 and a molecular weight of 464.44 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
• PubChem CID: 167510924
• Molecular Formula: C23H25FO9
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.15
• IUPAC Name: [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)CC(=O)C=C3C)[C@H](F)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C23H25FO9/c1-11-7-16(28)8-15-9-17(5-6-18(11)15)32-23-20(24)22(31-14(4)27)21(30-13(3)26)19(33-23)10-29-12(2)25/h5-7,9,19-23H,8,10H2,1-4H3/t19-,20-,21+,22?,23-/m1/s1
• InChIKey: ZHSPYTZYRIKQTL-QXOQWBMLSA-N
• XLogP: 2.08
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate (CID 167510924) is [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)CC(=O)C=C3C)[C@H](F)C(OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate?

The InChIKey is ZHSPYTZYRIKQTL-QXOQWBMLSA-N. The full InChI is InChI=1S/C23H25FO9/c1-11-7-16(28)8-15-9-17(5-6-18(11)15)32-23-20(24)22(31-14(4)27)21(30-13(3)26)19(33-23)10-29-12(2)25/h5-7,9,19-23H,8,10H2,1-4H3/t19-,20-,21+,22?,23-/m1/s1.

What are the key properties of [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate?

[(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 464.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167510924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).