[3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate

C25H30F3NO11 — CID 44816538

IUPAC[3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)NC(C)(C)C)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H30F3NO11/c1-10(30)35-9-16-19(36-11(2)31)21(37-12(3)32)22(38-13(4)33)24(39-16)40-20-17(27)14(8-15(26)18(20)28)23(34)29-25(5,6)7/h8,16,19,21-22,24H,9H2,1-7H3,(H,29,34)
InChIKeyNBTGEAHQNZDTBC-UHFFFAOYSA-N
MW577.51 g/mol
LogP2.09
Rot. Bonds8

About [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate (PubChem CID 44816538) has the molecular formula C25H30F3NO11 and a molecular weight of 577.51 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate
PubChem CID44816538
Molecular FormulaC25H30F3NO11
Molecular Weight577.51 g/mol
Exact Mass577.18
IUPAC Name[3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)NC(C)(C)C)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H30F3NO11/c1-10(30)35-9-16-19(36-11(2)31)21(37-12(3)32)22(38-13(4)33)24(39-16)40-20-17(27)14(8-15(26)18(20)28)23(34)29-25(5,6)7/h8,16,19,21-22,24H,9H2,1-7H3,(H,29,34)
InChIKeyNBTGEAHQNZDTBC-UHFFFAOYSA-N
XLogP2.09
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]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 [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate (CID 44816538) is [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2c(F)c(F)cc(C(=O)NC(C)(C)C)c2F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is NBTGEAHQNZDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO11/c1-10(30)35-9-16-19(36-11(2)31)21(37-12(3)32)22(38-13(4)33)24(39-16)40-20-17(27)14(8-15(26)18(20)28)23(34)29-25(5,6)7/h8,16,19,21-22,24H,9H2,1-7H3,(H,29,34).
What are the key properties of [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 577.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44816538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).