(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine

C24H23B3O6 — CID 16678015

IUPAC(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
SMILESc1ccc(B2OC[C@@H]3OB(c4ccccc4)O[C@H]([C@@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1
InChIInChI=1S/C24H23B3O6/c1-4-10-18(11-5-1)25-28-16-21(30-25)24-23-22(31-27(33-24)20-14-8-3-9-15-20)17-29-26(32-23)19-12-6-2-7-13-19/h1-15,21-24H,16-17H2/t21-,22-,23-,24+/m0/s1
InChIKeyFBFPLFGAIISYPJ-NEWJYFPISA-N
MW439.88 g/mol
LogP0.79
Rot. Bonds4

About (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine

(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine (PubChem CID 16678015) has the molecular formula C24H23B3O6 and a molecular weight of 439.88 g/mol. Its IUPAC name is (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine.

Molecular Properties

Compound Name(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
PubChem CID16678015
Molecular FormulaC24H23B3O6
Molecular Weight439.88 g/mol
Exact Mass440.18
IUPAC Name(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
SMILESc1ccc(B2OC[C@@H]3OB(c4ccccc4)O[C@H]([C@@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1
InChIInChI=1S/C24H23B3O6/c1-4-10-18(11-5-1)25-28-16-21(30-25)24-23-22(31-27(33-24)20-14-8-3-9-15-20)17-29-26(32-23)19-12-6-2-7-13-19/h1-15,21-24H,16-17H2/t21-,22-,23-,24+/m0/s1
InChIKeyFBFPLFGAIISYPJ-NEWJYFPISA-N
XLogP0.79
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The IUPAC name of (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine (CID 16678015) is (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine.
What is the SMILES notation for (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The canonical SMILES for (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine is c1ccc(B2OC[C@@H]3OB(c4ccccc4)O[C@H]([C@@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1.
What is the InChIKey of (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The InChIKey is FBFPLFGAIISYPJ-NEWJYFPISA-N. The full InChI is InChI=1S/C24H23B3O6/c1-4-10-18(11-5-1)25-28-16-21(30-25)24-23-22(31-27(33-24)20-14-8-3-9-15-20)17-29-26(32-23)19-12-6-2-7-13-19/h1-15,21-24H,16-17H2/t21-,22-,23-,24+/m0/s1.
What are the key properties of (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
(4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine has a molecular weight of 439.88 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-2,6-diphenyl-4-[(4S)-2-phenyl-1,3,2-dioxaborolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine is sourced from PubChem (CID 16678015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).