[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate

C21H26FNO9 — CID 6617426

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2F)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26FNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-7-5-6-8-16(15)22/h5-8,17-21H,9-10H2,1-4H3,(H,23,24)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyCZHPVMCZSJSDOF-PFAUGDHASA-N
MW455.44 g/mol
LogP1.00
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate (PubChem CID 6617426) has the molecular formula C21H26FNO9 and a molecular weight of 455.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate
PubChem CID6617426
Molecular FormulaC21H26FNO9
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2F)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26FNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-7-5-6-8-16(15)22/h5-8,17-21H,9-10H2,1-4H3,(H,23,24)/t17-,18-,19-,20-,21-/m1/s1
InChIKeyCZHPVMCZSJSDOF-PFAUGDHASA-N
XLogP1.00
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate (CID 6617426) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCc2ccccc2F)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate?
The InChIKey is CZHPVMCZSJSDOF-PFAUGDHASA-N. The full InChI is InChI=1S/C21H26FNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-7-5-6-8-16(15)22/h5-8,17-21H,9-10H2,1-4H3,(H,23,24)/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate has a molecular weight of 455.44 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2-fluorophenyl)methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 6617426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).