(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole

C15H21BO — CID 15364872

IUPAC(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole
SMILESCC1OB(C2CCCC2)[C@@H]2/C=C\C=C/C=C\[C@H]12
InChIInChI=1S/C15H21BO/c1-12-14-10-4-2-3-5-11-15(14)16(17-12)13-8-6-7-9-13/h2-5,10-15H,6-9H2,1H3/b3-2-,10-4-,11-5-/t12?,14-,15-/m1/s1
InChIKeyLXRHSOHBFYKVCG-MTJKNKSSSA-N
MW228.14 g/mol
LogP4.01
Rot. Bonds1

About (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole

(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole (PubChem CID 15364872) has the molecular formula C15H21BO and a molecular weight of 228.14 g/mol. Its IUPAC name is (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole.

Molecular Properties

Compound Name(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole
PubChem CID15364872
Molecular FormulaC15H21BO
Molecular Weight228.14 g/mol
Exact Mass228.17
IUPAC Name(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole
SMILESCC1OB(C2CCCC2)[C@@H]2/C=C\C=C/C=C\[C@H]12
InChIInChI=1S/C15H21BO/c1-12-14-10-4-2-3-5-11-15(14)16(17-12)13-8-6-7-9-13/h2-5,10-15H,6-9H2,1H3/b3-2-,10-4-,11-5-/t12?,14-,15-/m1/s1
InChIKeyLXRHSOHBFYKVCG-MTJKNKSSSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole 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 (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole?
The IUPAC name of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole (CID 15364872) is (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole.
What is the SMILES notation for (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole?
The canonical SMILES for (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole is CC1OB(C2CCCC2)[C@@H]2/C=C\C=C/C=C\[C@H]12.
What is the InChIKey of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole?
The InChIKey is LXRHSOHBFYKVCG-MTJKNKSSSA-N. The full InChI is InChI=1S/C15H21BO/c1-12-14-10-4-2-3-5-11-15(14)16(17-12)13-8-6-7-9-13/h2-5,10-15H,6-9H2,1H3/b3-2-,10-4-,11-5-/t12?,14-,15-/m1/s1.
What are the key properties of (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole?
(3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole has a molecular weight of 228.14 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4Z,6Z,8Z,9aR)-1-cyclopentyl-3-methyl-3a,9a-dihydro-3H-cycloocta[c]oxaborole is sourced from PubChem (CID 15364872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).