(3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole

C15H15BO2 — CID 6427266

IUPAC(3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole
SMILESCB1O[C@@H]2c3cc4ccccc4cc3CC[C@H]2O1
InChIInChI=1S/C15H15BO2/c1-16-17-14-7-6-12-8-10-4-2-3-5-11(10)9-13(12)15(14)18-16/h2-5,8-9,14-15H,6-7H2,1H3/t14-,15-/m1/s1
InChIKeyNJQMHEASOUJRTC-HUUCEWRRSA-N
MW238.10 g/mol
LogP3.36
Rot. Bonds

About (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole

(3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole (PubChem CID 6427266) has the molecular formula C15H15BO2 and a molecular weight of 238.10 g/mol. Its IUPAC name is (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole.

Molecular Properties

Compound Name(3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole
PubChem CID6427266
Molecular FormulaC15H15BO2
Molecular Weight238.10 g/mol
Exact Mass238.12
IUPAC Name(3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole
SMILESCB1O[C@@H]2c3cc4ccccc4cc3CC[C@H]2O1
InChIInChI=1S/C15H15BO2/c1-16-17-14-7-6-12-8-10-4-2-3-5-11(10)9-13(12)15(14)18-16/h2-5,8-9,14-15H,6-7H2,1H3/t14-,15-/m1/s1
InChIKeyNJQMHEASOUJRTC-HUUCEWRRSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole?
The IUPAC name of (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole (CID 6427266) is (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole.
What is the SMILES notation for (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole?
The canonical SMILES for (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole is CB1O[C@@H]2c3cc4ccccc4cc3CC[C@H]2O1.
What is the InChIKey of (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole?
The InChIKey is NJQMHEASOUJRTC-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H15BO2/c1-16-17-14-7-6-12-8-10-4-2-3-5-11(10)9-13(12)15(14)18-16/h2-5,8-9,14-15H,6-7H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole?
(3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole has a molecular weight of 238.10 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bR)-2-methyl-3a,4,5,11b-tetrahydronaphtho[2,3-e][1,3,2]benzodioxaborole is sourced from PubChem (CID 6427266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).