[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate

C41H27F5O11 — CID 10700484

About [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate (PubChem CID 10700484) has the molecular formula C41H27F5O11 and a molecular weight of 790.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
• PubChem CID: 10700484
• Molecular Formula: C41H27F5O11
• Molecular Weight: 790.65 g/mol
• Exact Mass: 790.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
• SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2F)[C@H](OC(=O)c2ccccc2F)[C@@H](OC(=O)c2ccccc2F)[C@@H]1OC(=O)c1ccccc1F)c1ccccc1F
• InChI: InChI=1S/C41H27F5O11/c42-27-16-6-1-11-22(27)36(47)52-21-32-33(54-37(48)23-12-2-7-17-28(23)43)34(55-38(49)24-13-3-8-18-29(24)44)35(56-39(50)25-14-4-9-19-30(25)45)41(53-32)57-40(51)26-15-5-10-20-31(26)46/h1-20,32-35,41H,21H2/t32-,33-,34+,35-,41-/m1/s1
• InChIKey: BYBMJVJMCQUKGU-MJSUJZIKSA-N
• XLogP: 6.80
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate (CID 10700484) is [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate is O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2F)[C@H](OC(=O)c2ccccc2F)[C@@H](OC(=O)c2ccccc2F)[C@@H]1OC(=O)c1ccccc1F)c1ccccc1F.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate?

The InChIKey is BYBMJVJMCQUKGU-MJSUJZIKSA-N. The full InChI is InChI=1S/C41H27F5O11/c42-27-16-6-1-11-22(27)36(47)52-21-32-33(54-37(48)23-12-2-7-17-28(23)43)34(55-38(49)24-13-3-8-18-29(24)44)35(56-39(50)25-14-4-9-19-30(25)45)41(53-32)57-40(51)26-15-5-10-20-31(26)46/h1-20,32-35,41H,21H2/t32-,33-,34+,35-,41-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate?

[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate has a molecular weight of 790.65 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 10700484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).