[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate

C21H24FNO10 — CID 129421492

IUPAC[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24FNO10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-5-7-15(22)8-6-14/h5-8,16-19,21H,9H2,1-4H3,(H,23,28)/t16-,17+,18-,19+,21-/m0/s1
InChIKeyRWQFFEUEHMUXCL-XQPJFTJZSA-N
MW469.42 g/mol
LogP0.64
Rot. Bonds7

About [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate

[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 129421492) has the molecular formula C21H24FNO10 and a molecular weight of 469.42 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID129421492
Molecular FormulaC21H24FNO10
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24FNO10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-5-7-15(22)8-6-14/h5-8,16-19,21H,9H2,1-4H3,(H,23,28)/t16-,17+,18-,19+,21-/m0/s1
InChIKeyRWQFFEUEHMUXCL-XQPJFTJZSA-N
XLogP0.64
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(thiophene-3-carbonylamino)oxan-2-yl]methyl acetate
CID 46929603
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate (CID 129421492) is [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is RWQFFEUEHMUXCL-XQPJFTJZSA-N. The full InChI is InChI=1S/C21H24FNO10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-5-7-15(22)8-6-14/h5-8,16-19,21H,9H2,1-4H3,(H,23,28)/t16-,17+,18-,19+,21-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate?
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 469.42 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 129421492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).