(3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole

C15H13BO2 — CID 6427239

IUPAC(3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole
SMILESCB1O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1
InChIInChI=1S/C15H13BO2/c1-16-17-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)15(14)18-16/h2-9,14-15H,1H3/t14-,15+
InChIKeyYNTJDOULWYMRAF-GASCZTMLSA-N
MW236.08 g/mol
LogP3.61
Rot. Bonds

About (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole

(3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole (PubChem CID 6427239) has the molecular formula C15H13BO2 and a molecular weight of 236.08 g/mol. Its IUPAC name is (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole
PubChem CID6427239
Molecular FormulaC15H13BO2
Molecular Weight236.08 g/mol
Exact Mass236.10
IUPAC Name(3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole
SMILESCB1O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1
InChIInChI=1S/C15H13BO2/c1-16-17-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)15(14)18-16/h2-9,14-15H,1H3/t14-,15+
InChIKeyYNTJDOULWYMRAF-GASCZTMLSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 53.61
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,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
The IUPAC name of (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole (CID 6427239) is (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole.
What is the SMILES notation for (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
The canonical SMILES for (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole is CB1O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1.
What is the InChIKey of (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
The InChIKey is YNTJDOULWYMRAF-GASCZTMLSA-N. The full InChI is InChI=1S/C15H13BO2/c1-16-17-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)15(14)18-16/h2-9,14-15H,1H3/t14-,15+.
What are the key properties of (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
(3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole has a molecular weight of 236.08 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bS)-2-methyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole is sourced from PubChem (CID 6427239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).