(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole

C23H30B2N2O2 — CID 158963489

IUPAC(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
SMILESCB1N[C@@H]2c3ccccc3C[C@@H]2O1.CCCCB1N[C@@H]2c3ccccc3C[C@@H]2O1
InChIInChI=1S/C13H18BNO.C10H12BNO/c1-2-3-8-14-15-13-11-7-5-4-6-10(11)9-12(13)16-14;1-11-12-10-8-5-3-2-4-7(8)6-9(10)13-11/h4-7,12-13,15H,2-3,8-9H2,1H3;2-5,9-10,12H,6H2,1H3/t12-,13+;9-,10+/m00/s1
InChIKeyJMXIDXRJJLKYBU-TYWHLNLWSA-N
MW388.13 g/mol
LogP3.95
Rot. Bonds3

About (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole

(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole (PubChem CID 158963489) has the molecular formula C23H30B2N2O2 and a molecular weight of 388.13 g/mol. Its IUPAC name is (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
PubChem CID158963489
Molecular FormulaC23H30B2N2O2
Molecular Weight388.13 g/mol
Exact Mass388.25
IUPAC Name(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
SMILESCB1N[C@@H]2c3ccccc3C[C@@H]2O1.CCCCB1N[C@@H]2c3ccccc3C[C@@H]2O1
InChIInChI=1S/C13H18BNO.C10H12BNO/c1-2-3-8-14-15-13-11-7-5-4-6-10(11)9-12(13)16-14;1-11-12-10-8-5-3-2-4-7(8)6-9(10)13-11/h4-7,12-13,15H,2-3,8-9H2,1H3;2-5,9-10,12H,6H2,1H3/t12-,13+;9-,10+/m00/s1
InChIKeyJMXIDXRJJLKYBU-TYWHLNLWSA-N
XLogP3.95
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.13
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,8bS)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole
CID 10888391
CID 23662091
CID 23662091
(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
CID 6427281
(3aR,8bS)-2-methyl-3,3a,4,8b-tetrahydroindeno[2,1-d][1,3,2]oxazaborole
CID 11355770
1,3-dibutyl-3,4-dihydro-1H-isochromene
CID 90912127
(3aR,8bS)-2,2-dimethyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole
CID 89389775
1-chloro-2-decyl-2,3-dihydro-1H-indene
CID 63460402
CID 59694666
CID 59694666
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
(3aR,8bS)-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole-2-thione
CID 147368234
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)undecan-1-ol
CID 64986848
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
The IUPAC name of (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole (CID 158963489) is (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole.
What is the SMILES notation for (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
The canonical SMILES for (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole is CB1N[C@@H]2c3ccccc3C[C@@H]2O1.CCCCB1N[C@@H]2c3ccccc3C[C@@H]2O1.
What is the InChIKey of (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
The InChIKey is JMXIDXRJJLKYBU-TYWHLNLWSA-N. The full InChI is InChI=1S/C13H18BNO.C10H12BNO/c1-2-3-8-14-15-13-11-7-5-4-6-10(11)9-12(13)16-14;1-11-12-10-8-5-3-2-4-7(8)6-9(10)13-11/h4-7,12-13,15H,2-3,8-9H2,1H3;2-5,9-10,12H,6H2,1H3/t12-,13+;9-,10+/m00/s1.
What are the key properties of (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole?
(3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole has a molecular weight of 388.13 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole;(3aS,8bR)-2-methyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3,2]oxazaborole is sourced from PubChem (CID 158963489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).