3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane

C18H33B3O6 — CID 587558

IUPAC3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane
SMILESCCCCB1OC2C3OB(CCCC)OC4C2OB(CCCC)OC4C3O1
InChIInChI=1S/C18H33B3O6/c1-4-7-10-19-22-13-15-18-16(25-20(24-15)11-8-5-2)14(23-19)17(13)26-21(27-18)12-9-6-3/h13-18H,4-12H2,1-3H3
InChIKeySFCOKQYXCCWXPE-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.22
Rot. Bonds9

About 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane

3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane (PubChem CID 587558) has the molecular formula C18H33B3O6 and a molecular weight of 377.89 g/mol. Its IUPAC name is 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane.

Molecular Properties

Compound Name3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane
PubChem CID587558
Molecular FormulaC18H33B3O6
Molecular Weight377.89 g/mol
Exact Mass378.26
IUPAC Name3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane
SMILESCCCCB1OC2C3OB(CCCC)OC4C2OB(CCCC)OC4C3O1
InChIInChI=1S/C18H33B3O6/c1-4-7-10-19-22-13-15-18-16(25-20(24-15)11-8-5-2)14(23-19)17(13)26-21(27-18)12-9-6-3/h13-18H,4-12H2,1-3H3
InChIKeySFCOKQYXCCWXPE-UHFFFAOYSA-N
XLogP3.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane with MolForge

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Related Compounds

4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane
CID 607155
2-butyl-4,5-dimethyl-1,3,2-dioxaborolane
CID 13302905
(4S,5S)-2-butyl-1,3,2-dioxaborolane-4,5-dicarboxamide
CID 58850473
(4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
CID 10978509
(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
CID 6427281
2-butyl-6-methyl-1,3,2-dioxaborinan-4-one
CID 551048
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
pentane;tetramethylsilane
CID 173025791
2-butyl-N-ethyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-amine
CID 5366254
2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione
CID 541432
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
N-[2-butyl-4-[(E)-pentadec-1-enyl]-1,3,2-dioxaborinan-5-yl]propan-2-imine
CID 5374094

Frequently Asked Questions

What is the IUPAC name of 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane?
The IUPAC name of 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane (CID 587558) is 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane.
What is the SMILES notation for 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane?
The canonical SMILES for 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane is CCCCB1OC2C3OB(CCCC)OC4C2OB(CCCC)OC4C3O1.
What is the InChIKey of 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane?
The InChIKey is SFCOKQYXCCWXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33B3O6/c1-4-7-10-19-22-13-15-18-16(25-20(24-15)11-8-5-2)14(23-19)17(13)26-21(27-18)12-9-6-3/h13-18H,4-12H2,1-3H3.
What are the key properties of 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane?
3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane has a molecular weight of 377.89 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,13-tributyl-2,4,7,9,12,14-hexaoxa-3,8,13-triboratetracyclo[8.5.0.05,15.06,11]pentadecane is sourced from PubChem (CID 587558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).