[(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol

C19H30F2O12 — CID 167554257

About [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol

[(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol (PubChem CID 167554257) has the molecular formula C19H30F2O12 and a molecular weight of 488.43 g/mol. Its IUPAC name is [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
• PubChem CID: 167554257
• Molecular Formula: C19H30F2O12
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.17
• IUPAC Name: [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
• SMILES: CC(=O)OC1[C@H](OC(C)=O)C(C)OC(CF)[C@@H]1OC(C)=O.OC1OC(CF)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C13H19FO7.C6H11FO5/c1-6-11(19-7(2)15)13(21-9(4)17)12(20-8(3)16)10(5-14)18-6;7-1-2-3(8)4(9)5(10)6(11)12-2/h6,10-13H,5H2,1-4H3;2-6,8-11H,1H2/t6?,10?,11-,12+,13?;2?,3-,4?,5-,6?/m10/s1
• InChIKey: CUMKVXSCFVXWSK-IKFQRDMBSA-N
• XLogP: -1.71
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol?

The IUPAC name of [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol (CID 167554257) is [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol.

What is the SMILES notation for [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol?

The canonical SMILES for [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol is CC(=O)OC1[C@H](OC(C)=O)C(C)OC(CF)[C@@H]1OC(C)=O.OC1OC(CF)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol?

The InChIKey is CUMKVXSCFVXWSK-IKFQRDMBSA-N. The full InChI is InChI=1S/C13H19FO7.C6H11FO5/c1-6-11(19-7(2)15)13(21-9(4)17)12(20-8(3)16)10(5-14)18-6;7-1-2-3(8)4(9)5(10)6(11)12-2/h6,10-13H,5H2,1-4H3;2-6,8-11H,1H2/t6?,10?,11-,12+,13?;2?,3-,4?,5-,6?/m10/s1.

What are the key properties of [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol?

[(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol has a molecular weight of 488.43 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-4,5-diacetyloxy-6-(fluoromethyl)-2-methyloxan-3-yl] acetate;(3S,5R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 167554257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).