2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine

C8H16B2O4 — CID 567388

IUPAC2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
SMILESCCB1OCC2OB(CC)OCC2O1
InChIInChI=1S/C8H16B2O4/c1-3-9-11-5-8-7(13-9)6-12-10(4-2)14-8/h7-8H,3-6H2,1-2H3
InChIKeyLBPGFAWKXAXSEF-UHFFFAOYSA-N
MW197.84 g/mol
LogP0.83
Rot. Bonds2

About 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine

2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine (PubChem CID 567388) has the molecular formula C8H16B2O4 and a molecular weight of 197.84 g/mol. Its IUPAC name is 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine.

Molecular Properties

Compound Name2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
PubChem CID567388
Molecular FormulaC8H16B2O4
Molecular Weight197.84 g/mol
Exact Mass198.12
IUPAC Name2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
SMILESCCB1OCC2OB(CC)OCC2O1
InChIInChI=1S/C8H16B2O4/c1-3-9-11-5-8-7(13-9)6-12-10(4-2)14-8/h7-8H,3-6H2,1-2H3
InChIKeyLBPGFAWKXAXSEF-UHFFFAOYSA-N
XLogP0.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.84
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine with MolForge

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Related Compounds

Tri(butylene glycol) biborate
CID 62455
(2-Ethyl-1,3,2-dioxaborinan-4-yl)methyl diethylborinate
CID 535187
4-Methyl-2-[(4-methyl-1,3,2-dioxaborinan-2-yl)oxy]-1,3,2-dioxaborinane
CID 13695594
4-Methyl-2-[4-(4-methyl-1,3,2-dioxaborinan-2-yl)butan-2-ylperoxy]-1,3,2-dioxaborinane
CID 22497760
2-[4-(4,6-Dimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]-4,6-dimethyl-1,3,2-dioxaborinane
CID 153325297
4-Methyl-2-[4-(4-methyl-1,3,2-dioxaborinan-2-yl)butan-2-yl]-1,3,2-dioxaborinane
CID 153325300
(4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
CID 12669221

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The IUPAC name of 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine (CID 567388) is 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine.
What is the SMILES notation for 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The canonical SMILES for 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine is CCB1OCC2OB(CC)OCC2O1.
What is the InChIKey of 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The InChIKey is LBPGFAWKXAXSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16B2O4/c1-3-9-11-5-8-7(13-9)6-12-10(4-2)14-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine has a molecular weight of 197.84 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine is sourced from PubChem (CID 567388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).