(3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole

C16H15BO2 — CID 6427256

IUPAC(3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole
SMILESCB1O[C@@H]2c3ccccc3-c3ccccc3[C@]2(C)O1
InChIInChI=1S/C16H15BO2/c1-16-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(16)18-17(2)19-16/h3-10,15H,1-2H3/t15-,16+/m1/s1
InChIKeySPHLRXJREQHRMK-CVEARBPZSA-N
MW250.11 g/mol
LogP3.79
Rot. Bonds

About (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole

(3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole (PubChem CID 6427256) has the molecular formula C16H15BO2 and a molecular weight of 250.11 g/mol. Its IUPAC name is (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole
PubChem CID6427256
Molecular FormulaC16H15BO2
Molecular Weight250.11 g/mol
Exact Mass250.12
IUPAC Name(3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole
SMILESCB1O[C@@H]2c3ccccc3-c3ccccc3[C@]2(C)O1
InChIInChI=1S/C16H15BO2/c1-16-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(16)18-17(2)19-16/h3-10,15H,1-2H3/t15-,16+/m1/s1
InChIKeySPHLRXJREQHRMK-CVEARBPZSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 53.79
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 (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole?
The IUPAC name of (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole (CID 6427256) is (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole.
What is the SMILES notation for (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole?
The canonical SMILES for (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole is CB1O[C@@H]2c3ccccc3-c3ccccc3[C@]2(C)O1.
What is the InChIKey of (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole?
The InChIKey is SPHLRXJREQHRMK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H15BO2/c1-16-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15(16)18-17(2)19-16/h3-10,15H,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole?
(3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole has a molecular weight of 250.11 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11bR)-2,3a-dimethyl-11bH-phenanthro[9,10-d][1,3,2]dioxaborole is sourced from PubChem (CID 6427256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).