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

C8H16B2O4 — CID 12669221

IUPAC(4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
SMILESCCB1OC[C@@H]2OB(CC)OC[C@@H]2O1
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/t7-,8-/m0/s1
InChIKeyLBPGFAWKXAXSEF-YUMQZZPRSA-N
MW197.84 g/mol
LogP0.83
Rot. Bonds2

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

(4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine (PubChem CID 12669221) has the molecular formula C8H16B2O4 and a molecular weight of 197.84 g/mol. Its IUPAC name is (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine.

Molecular Properties

Compound Name(4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
PubChem CID12669221
Molecular FormulaC8H16B2O4
Molecular Weight197.84 g/mol
Exact Mass198.12
IUPAC Name(4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine
SMILESCCB1OC[C@@H]2OB(CC)OC[C@@H]2O1
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/t7-,8-/m0/s1
InChIKeyLBPGFAWKXAXSEF-YUMQZZPRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The IUPAC name of (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine (CID 12669221) is (4aS,8aS)-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 (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The canonical SMILES for (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine is CCB1OC[C@@H]2OB(CC)OC[C@@H]2O1.
What is the InChIKey of (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
The InChIKey is LBPGFAWKXAXSEF-YUMQZZPRSA-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/t7-,8-/m0/s1.
What are the key properties of (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine?
(4aS,8aS)-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 (4aS,8aS)-2,6-diethyl-4,4a,8,8a-tetrahydro-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine is sourced from PubChem (CID 12669221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).