(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate

C23H29F5O6 — CID 174061685

About (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate

(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate (PubChem CID 174061685) has the molecular formula C23H29F5O6 and a molecular weight of 496.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
• PubChem CID: 174061685
• Molecular Formula: C23H29F5O6
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.19
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
• SMILES: CC(=O)OCC1O[C@@H](OCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C23H29F5O6/c1-11-12(2)15(10-32-14(4)29)33-23(13(11)3)31-9-7-5-6-8-16(30)34-22-20(27)18(25)17(24)19(26)21(22)28/h11-13,15,23H,5-10H2,1-4H3/t11-,12+,13?,15?,23+/m0/s1
• InChIKey: GOXASXLZXUPXSD-DDOBKSQISA-N
• XLogP: 5.06
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate (CID 174061685) is (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate is CC(=O)OCC1O[C@@H](OCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate?

The InChIKey is GOXASXLZXUPXSD-DDOBKSQISA-N. The full InChI is InChI=1S/C23H29F5O6/c1-11-12(2)15(10-32-14(4)29)33-23(13(11)3)31-9-7-5-6-8-16(30)34-22-20(27)18(25)17(24)19(26)21(22)28/h11-13,15,23H,5-10H2,1-4H3/t11-,12+,13?,15?,23+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate?

(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate has a molecular weight of 496.47 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate is sourced from PubChem (CID 174061685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).