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

C24H31BO4 — CID 101120110

IUPAC(4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
SMILESCCCCCCOc1ccc(B2OC[C@H]3O[C@@H](c4ccccc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C24H31BO4/c1-2-3-4-8-17-26-21-13-11-20(12-14-21)25-27-18-24-23(29-25)16-15-22(28-24)19-9-6-5-7-10-19/h5-7,9-14,22-24H,2-4,8,15-18H2,1H3/t22-,23+,24-/m1/s1
InChIKeyBADHWAUKLSDJHW-TZRRMPRUSA-N
MW394.32 g/mol
LogP4.68
Rot. Bonds8

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

(4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine (PubChem CID 101120110) has the molecular formula C24H31BO4 and a molecular weight of 394.32 g/mol. Its IUPAC name is (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine.

Molecular Properties

Compound Name(4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
PubChem CID101120110
Molecular FormulaC24H31BO4
Molecular Weight394.32 g/mol
Exact Mass394.23
IUPAC Name(4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
SMILESCCCCCCOc1ccc(B2OC[C@H]3O[C@@H](c4ccccc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C24H31BO4/c1-2-3-4-8-17-26-21-13-11-20(12-14-21)25-27-18-24-23(29-25)16-15-22(28-24)19-9-6-5-7-10-19/h5-7,9-14,22-24H,2-4,8,15-18H2,1H3/t22-,23+,24-/m1/s1
InChIKeyBADHWAUKLSDJHW-TZRRMPRUSA-N
XLogP4.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.68
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)-2-(4-hexoxyphenyl)-6-phenyl-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)-6-(4-fluorophenyl)-2-(4-hexoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 10501811
(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
pentoxybenzene;undecane
CID 174778179
(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
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-cyclohexyl-4-heptoxybenzene
CID 56628106

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
The IUPAC name of (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine (CID 101120110) is (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine.
What is the SMILES notation for (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
The canonical SMILES for (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine is CCCCCCOc1ccc(B2OC[C@H]3O[C@@H](c4ccccc4)CC[C@@H]3O2)cc1.
What is the InChIKey of (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
The InChIKey is BADHWAUKLSDJHW-TZRRMPRUSA-N. The full InChI is InChI=1S/C24H31BO4/c1-2-3-4-8-17-26-21-13-11-20(12-14-21)25-27-18-24-23(29-25)16-15-22(28-24)19-9-6-5-7-10-19/h5-7,9-14,22-24H,2-4,8,15-18H2,1H3/t22-,23+,24-/m1/s1.
What are the key properties of (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine?
(4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine has a molecular weight of 394.32 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-2-(4-hexoxyphenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine is sourced from PubChem (CID 101120110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).