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

C22H26FNO10 — CID 134130147

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26FNO10/c1-11(25)30-10-17-20(31-12(2)26)21(32-13(3)27)19(22(34-17)33-14(4)28)24-18(29)9-15-5-7-16(23)8-6-15/h5-8,17,19-22H,9-10H2,1-4H3,(H,24,29)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyDXVMKCAAXRMCSF-MSEOUXRUSA-N
MW483.45 g/mol
LogP0.57
Rot. Bonds8

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

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate (PubChem CID 134130147) has the molecular formula C22H26FNO10 and a molecular weight of 483.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate
PubChem CID134130147
Molecular FormulaC22H26FNO10
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26FNO10/c1-11(25)30-10-17-20(31-12(2)26)21(32-13(3)27)19(22(34-17)33-14(4)28)24-18(29)9-15-5-7-16(23)8-6-15/h5-8,17,19-22H,9-10H2,1-4H3,(H,24,29)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyDXVMKCAAXRMCSF-MSEOUXRUSA-N
XLogP0.57
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate (CID 134130147) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is DXVMKCAAXRMCSF-MSEOUXRUSA-N. The full InChI is InChI=1S/C22H26FNO10/c1-11(25)30-10-17-20(31-12(2)26)21(32-13(3)27)19(22(34-17)33-14(4)28)24-18(29)9-15-5-7-16(23)8-6-15/h5-8,17,19-22H,9-10H2,1-4H3,(H,24,29)/t17-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 483.45 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134130147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).