2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine

C17H31BO4 — CID 611304

IUPAC2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine
SMILESCCCCCCCCCOC1C=CC2OB(CC)OCC2O1
InChIInChI=1S/C17H31BO4/c1-3-5-6-7-8-9-10-13-19-17-12-11-15-16(21-17)14-20-18(4-2)22-15/h11-12,15-17H,3-10,13-14H2,1-2H3
InChIKeyBFCZOJCCQDVMIV-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.96
Rot. Bonds10

About 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine

2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine (PubChem CID 611304) has the molecular formula C17H31BO4 and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine.

Molecular Properties

Compound Name2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine
PubChem CID611304
Molecular FormulaC17H31BO4
Molecular Weight310.24 g/mol
Exact Mass310.23
IUPAC Name2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine
SMILESCCCCCCCCCOC1C=CC2OB(CC)OCC2O1
InChIInChI=1S/C17H31BO4/c1-3-5-6-7-8-9-10-13-19-17-12-11-15-16(21-17)14-20-18(4-2)22-15/h11-12,15-17H,3-10,13-14H2,1-2H3
InChIKeyBFCZOJCCQDVMIV-UHFFFAOYSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine?
The IUPAC name of 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine (CID 611304) is 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine.
What is the SMILES notation for 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine?
The canonical SMILES for 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine is CCCCCCCCCOC1C=CC2OB(CC)OCC2O1.
What is the InChIKey of 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine?
The InChIKey is BFCZOJCCQDVMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BO4/c1-3-5-6-7-8-9-10-13-19-17-12-11-15-16(21-17)14-20-18(4-2)22-15/h11-12,15-17H,3-10,13-14H2,1-2H3.
What are the key properties of 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine?
2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine has a molecular weight of 310.24 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-nonoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxaborinine is sourced from PubChem (CID 611304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).