(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole

C15H29B — CID 135081396

IUPAC(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole
SMILESCC(C)C(C)(C)B1CC[C@H]2CCCCC[C@H]12
InChIInChI=1S/C15H29B/c1-12(2)15(3,4)16-11-10-13-8-6-5-7-9-14(13)16/h12-14H,5-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyNBZFGUNZIBLVKG-KGLIPLIRSA-N
MW220.21 g/mol
LogP5.27
Rot. Bonds2

About (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole

(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole (PubChem CID 135081396) has the molecular formula C15H29B and a molecular weight of 220.21 g/mol. Its IUPAC name is (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole.

Molecular Properties

Compound Name(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole
PubChem CID135081396
Molecular FormulaC15H29B
Molecular Weight220.21 g/mol
Exact Mass220.24
IUPAC Name(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole
SMILESCC(C)C(C)(C)B1CC[C@H]2CCCCC[C@H]12
InChIInChI=1S/C15H29B/c1-12(2)15(3,4)16-11-10-13-8-6-5-7-9-14(13)16/h12-14H,5-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyNBZFGUNZIBLVKG-KGLIPLIRSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.21
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,2-Dimethanidylcycloheptane;yttrium
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(3,4-Dimethylcycloheptylidene)-methylborane
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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole?
The IUPAC name of (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole (CID 135081396) is (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole.
What is the SMILES notation for (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole?
The canonical SMILES for (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole is CC(C)C(C)(C)B1CC[C@H]2CCCCC[C@H]12.
What is the InChIKey of (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole?
The InChIKey is NBZFGUNZIBLVKG-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H29B/c1-12(2)15(3,4)16-11-10-13-8-6-5-7-9-14(13)16/h12-14H,5-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole?
(3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole has a molecular weight of 220.21 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-1-(2,3-dimethylbutan-2-yl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]borole is sourced from PubChem (CID 135081396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).