(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride

C25H39BClF6N2O11+ — CID 158750793

IUPAC(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride
SMILESCC(=O)OC1C=COCC1OC(C)=O.CC(=O)OC1COC(O)C(F)C1OC(C)=O.FB(F)F.F[N+]12CC[N+](CCl)(CC1)CC2.[F-]
InChIInChI=1S/C9H13FO6.C9H12O5.C7H14ClFN2.BF3.FH/c1-4(11)15-6-3-14-9(13)7(10)8(6)16-5(2)12;1-6(10)13-8-3-4-12-5-9(8)14-7(2)11;8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3)4;/h6-9,13H,3H2,1-2H3;3-4,8-9H,5H2,1-2H3;1-7H2;;1H/q;;+2;;/p-1
InChIKeyINLLNKONDOWLPD-UHFFFAOYSA-M
MW703.84 g/mol
LogP-1.46
Rot. Bonds5

About (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride

(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride (PubChem CID 158750793) has the molecular formula C25H39BClF6N2O11+ and a molecular weight of 703.84 g/mol. Its IUPAC name is (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride.

Molecular Properties

Compound Name(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride
PubChem CID158750793
Molecular FormulaC25H39BClF6N2O11+
Molecular Weight703.84 g/mol
Exact Mass703.22
IUPAC Name(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride
SMILESCC(=O)OC1C=COCC1OC(C)=O.CC(=O)OC1COC(O)C(F)C1OC(C)=O.FB(F)F.F[N+]12CC[N+](CCl)(CC1)CC2.[F-]
InChIInChI=1S/C9H13FO6.C9H12O5.C7H14ClFN2.BF3.FH/c1-4(11)15-6-3-14-9(13)7(10)8(6)16-5(2)12;1-6(10)13-8-3-4-12-5-9(8)14-7(2)11;8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3)4;/h6-9,13H,3H2,1-2H3;3-4,8-9H,5H2,1-2H3;1-7H2;;1H/q;;+2;;/p-1
InChIKeyINLLNKONDOWLPD-UHFFFAOYSA-M
XLogP-1.46
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride 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 (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride?
The IUPAC name of (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride (CID 158750793) is (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride.
What is the SMILES notation for (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride?
The canonical SMILES for (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride is CC(=O)OC1C=COCC1OC(C)=O.CC(=O)OC1COC(O)C(F)C1OC(C)=O.FB(F)F.F[N+]12CC[N+](CCl)(CC1)CC2.[F-].
What is the InChIKey of (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride?
The InChIKey is INLLNKONDOWLPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13FO6.C9H12O5.C7H14ClFN2.BF3.FH/c1-4(11)15-6-3-14-9(13)7(10)8(6)16-5(2)12;1-6(10)13-8-3-4-12-5-9(8)14-7(2)11;8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3)4;/h6-9,13H,3H2,1-2H3;3-4,8-9H,5H2,1-2H3;1-7H2;;1H/q;;+2;;/p-1.
What are the key properties of (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride?
(4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride has a molecular weight of 703.84 g/mol, XLogP of -1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3,4-dihydro-2H-pyran-3-yl) acetate;(4-acetyloxy-5-fluoro-6-hydroxyoxan-3-yl) acetate;1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;trifluoroborane;fluoride is sourced from PubChem (CID 158750793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).