(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

C12H20F2O9 — CID 91527553

About (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 91527553) has the molecular formula C12H20F2O9 and a molecular weight of 346.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 91527553
• Molecular Formula: C12H20F2O9
• Molecular Weight: 346.28 g/mol
• Exact Mass: 346.11
• IUPAC Name: (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CF)O[C@H](CF)[C@H]1O
• InChI: InChI=1S/C12H20F2O9/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-12,15-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1
• InChIKey: NPMOOOXYDAPPPU-MFRLZQSSSA-N
• XLogP: -3.44
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.28
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 91527553) is (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CF)O[C@H](CF)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is NPMOOOXYDAPPPU-MFRLZQSSSA-N. The full InChI is InChI=1S/C12H20F2O9/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-12,15-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 346.28 g/mol, XLogP of -3.44, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[(2S,3S,4R,5R,6S)-2-(fluoromethyl)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 91527553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).