(6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole

C13H11BO2 — CID 6427225

IUPAC(6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole
SMILESCB1O[C@@H]2c3cccc4cccc(c34)[C@@H]2O1
InChIInChI=1S/C13H11BO2/c1-14-15-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)16-14/h2-7,12-13H,1H3/t12-,13+
InChIKeyCNGWVNBPEOSVSZ-BETUJISGSA-N
MW210.04 g/mol
LogP3.10
Rot. Bonds

About (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole

(6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole (PubChem CID 6427225) has the molecular formula C13H11BO2 and a molecular weight of 210.04 g/mol. Its IUPAC name is (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole
PubChem CID6427225
Molecular FormulaC13H11BO2
Molecular Weight210.04 g/mol
Exact Mass210.09
IUPAC Name(6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole
SMILESCB1O[C@@H]2c3cccc4cccc(c34)[C@@H]2O1
InChIInChI=1S/C13H11BO2/c1-14-15-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)16-14/h2-7,12-13H,1H3/t12-,13+
InChIKeyCNGWVNBPEOSVSZ-BETUJISGSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 53.10
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 (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole?
The IUPAC name of (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole (CID 6427225) is (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole.
What is the SMILES notation for (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole?
The canonical SMILES for (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole is CB1O[C@@H]2c3cccc4cccc(c34)[C@@H]2O1.
What is the InChIKey of (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole?
The InChIKey is CNGWVNBPEOSVSZ-BETUJISGSA-N. The full InChI is InChI=1S/C13H11BO2/c1-14-15-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)16-14/h2-7,12-13H,1H3/t12-,13+.
What are the key properties of (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole?
(6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole has a molecular weight of 210.04 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6bR,9aS)-8-methyl-6b,9a-dihydroacenaphthyleno[1,2-d][1,3,2]dioxaborole is sourced from PubChem (CID 6427225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).