(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole

C14H19BO2 — CID 6427281

IUPAC(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
SMILESCCCCB1O[C@@H]2Cc3ccccc3C[C@H]2O1
InChIInChI=1S/C14H19BO2/c1-2-3-8-15-16-13-9-11-6-4-5-7-12(11)10-14(13)17-15/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyBJHRXOCAFPZFSY-ZIAGYGMSSA-N
MW230.12 g/mol
LogP2.86
Rot. Bonds3

About (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole

(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole (PubChem CID 6427281) has the molecular formula C14H19BO2 and a molecular weight of 230.12 g/mol. Its IUPAC name is (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole.

Molecular Properties

Compound Name(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
PubChem CID6427281
Molecular FormulaC14H19BO2
Molecular Weight230.12 g/mol
Exact Mass230.15
IUPAC Name(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
SMILESCCCCB1O[C@@H]2Cc3ccccc3C[C@H]2O1
InChIInChI=1S/C14H19BO2/c1-2-3-8-15-16-13-9-11-6-4-5-7-12(11)10-14(13)17-15/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyBJHRXOCAFPZFSY-ZIAGYGMSSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.12
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
2-butyl-4,5-dimethyl-1,3,2-dioxaborolane
CID 13302905
N-nonyl-2,3-dihydro-1H-inden-2-amine
CID 107851988
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
1-(2,3-dihydro-1H-inden-2-yl)hexan-1-ol
CID 65411363
(3aS,9aS)-2-cyclopenta-1,4-dien-1-yl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole
CID 135556148
2-propoxy-2,3-dihydro-1H-indene
CID 12009073
bis(9H-fluorene);pentane
CID 159146463
N'-(2,3-dihydro-1H-inden-2-yl)pentanimidamide
CID 123423283
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
1,3-dibutyl-3,4-dihydro-1H-isochromene
CID 90912127
1-(2,3-dihydro-1H-inden-2-yl)-N-ethylhexan-1-amine
CID 65410934

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
The IUPAC name of (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole (CID 6427281) is (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole.
What is the SMILES notation for (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
The canonical SMILES for (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole is CCCCB1O[C@@H]2Cc3ccccc3C[C@H]2O1.
What is the InChIKey of (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
The InChIKey is BJHRXOCAFPZFSY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H19BO2/c1-2-3-8-15-16-13-9-11-6-4-5-7-12(11)10-14(13)17-15/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole?
(3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole has a molecular weight of 230.12 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-2-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxaborole is sourced from PubChem (CID 6427281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).