5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]

C15H28BNO3 — CID 140824421

IUPAC5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]
SMILESCC1CCC(C(C)C)C2(C1)CN1CCOB(OCC1)O2
InChIInChI=1S/C15H28BNO3/c1-12(2)14-5-4-13(3)10-15(14)11-17-6-8-18-16(20-15)19-9-7-17/h12-14H,4-11H2,1-3H3
InChIKeyVNWLUJLBAVFJGT-UHFFFAOYSA-N
MW281.20 g/mol
LogP2.18
Rot. Bonds1

About 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]

5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane] (PubChem CID 140824421) has the molecular formula C15H28BNO3 and a molecular weight of 281.20 g/mol. Its IUPAC name is 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane].

Molecular Properties

Compound Name5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]
PubChem CID140824421
Molecular FormulaC15H28BNO3
Molecular Weight281.20 g/mol
Exact Mass281.22
IUPAC Name5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]
SMILESCC1CCC(C(C)C)C2(C1)CN1CCOB(OCC1)O2
InChIInChI=1S/C15H28BNO3/c1-12(2)14-5-4-13(3)10-15(14)11-17-6-8-18-16(20-15)19-9-7-17/h12-14H,4-11H2,1-3H3
InChIKeyVNWLUJLBAVFJGT-UHFFFAOYSA-N
XLogP2.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.18
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 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]?
The IUPAC name of 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane] (CID 140824421) is 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane].
What is the SMILES notation for 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]?
The canonical SMILES for 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane] is CC1CCC(C(C)C)C2(C1)CN1CCOB(OCC1)O2.
What is the InChIKey of 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]?
The InChIKey is VNWLUJLBAVFJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BNO3/c1-12(2)14-5-4-13(3)10-15(14)11-17-6-8-18-16(20-15)19-9-7-17/h12-14H,4-11H2,1-3H3.
What are the key properties of 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane]?
5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane] has a molecular weight of 281.20 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-2'-propan-2-ylspiro[2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane-3,1'-cyclohexane] is sourced from PubChem (CID 140824421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).