(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine

C24H30BFO4 — CID 10501811

IUPAC(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
SMILESCCCCCCOc1ccc(B2OC[C@H]3O[C@@H](c4ccc(F)cc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C24H30BFO4/c1-2-3-4-5-16-27-21-12-8-19(9-13-21)25-28-17-24-23(30-25)15-14-22(29-24)18-6-10-20(26)11-7-18/h6-13,22-24H,2-5,14-17H2,1H3/t22-,23+,24-/m1/s1
InChIKeyXRSCKXIXHAFHQD-TZRRMPRUSA-N
MW412.31 g/mol
LogP4.82
Rot. Bonds8

About (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine

(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine (PubChem CID 10501811) has the molecular formula C24H30BFO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
PubChem CID10501811
Molecular FormulaC24H30BFO4
Molecular Weight412.31 g/mol
Exact Mass412.22
IUPAC Name(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
SMILESCCCCCCOc1ccc(B2OC[C@H]3O[C@@H](c4ccc(F)cc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C24H30BFO4/c1-2-3-4-5-16-27-21-12-8-19(9-13-21)25-28-17-24-23(30-25)15-14-22(29-24)18-6-10-20(26)11-7-18/h6-13,22-24H,2-5,14-17H2,1H3/t22-,23+,24-/m1/s1
InChIKeyXRSCKXIXHAFHQD-TZRRMPRUSA-N
XLogP4.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine with MolForge

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

Launch Full Analysis

Related Compounds

(4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 101120110
(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10549132
(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102250030
[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate
CID 15814461
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
4-(4-octoxyphenyl)piperidine
CID 90176821
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
CID 159804370
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene
CID 67859754

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
The IUPAC name of (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine (CID 10501811) is (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine.
What is the SMILES notation for (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
The canonical SMILES for (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine is CCCCCCOc1ccc(B2OC[C@H]3O[C@@H](c4ccc(F)cc4)CC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
The InChIKey is XRSCKXIXHAFHQD-TZRRMPRUSA-N. The full InChI is InChI=1S/C24H30BFO4/c1-2-3-4-5-16-27-21-12-8-19(9-13-21)25-28-17-24-23(30-25)15-14-22(29-24)18-6-10-20(26)11-7-18/h6-13,22-24H,2-5,14-17H2,1H3/t22-,23+,24-/m1/s1.
What are the key properties of (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
(4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine has a molecular weight of 412.31 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine is sourced from PubChem (CID 10501811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).