[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C19H26F3NO9 — CID 139666561

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESC=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NO9/c1-5-6-7-8-30-15-14(23-16(27)19(20,21)22)18(29,11(3)25)17(28,10(2)24)13(32-15)9-31-12(4)26/h5,13-15,28-29H,1,6-9H2,2-4H3,(H,23,27)/t13-,14+,15-,17-,18-/m1/s1
InChIKeyRUOGHOYKJCREHG-JAPOXJDPSA-N
MW469.41 g/mol
LogP-0.06
Rot. Bonds10

About [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 139666561) has the molecular formula C19H26F3NO9 and a molecular weight of 469.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID139666561
Molecular FormulaC19H26F3NO9
Molecular Weight469.41 g/mol
Exact Mass469.16
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESC=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NO9/c1-5-6-7-8-30-15-14(23-16(27)19(20,21)22)18(29,11(3)25)17(28,10(2)24)13(32-15)9-31-12(4)26/h5,13-15,28-29H,1,6-9H2,2-4H3,(H,23,27)/t13-,14+,15-,17-,18-/m1/s1
InChIKeyRUOGHOYKJCREHG-JAPOXJDPSA-N
XLogP-0.06
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 139666561) is [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is C=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is RUOGHOYKJCREHG-JAPOXJDPSA-N. The full InChI is InChI=1S/C19H26F3NO9/c1-5-6-7-8-30-15-14(23-16(27)19(20,21)22)18(29,11(3)25)17(28,10(2)24)13(32-15)9-31-12(4)26/h5,13-15,28-29H,1,6-9H2,2-4H3,(H,23,27)/t13-,14+,15-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 469.41 g/mol, XLogP of -0.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyl-3,4-dihydroxy-6-pent-4-enoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139666561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).