(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole

C18H19BO2 — CID 6427237

IUPAC(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole
SMILESCCCCB1O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1
InChIInChI=1S/C18H19BO2/c1-2-3-12-19-20-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)21-19/h4-11,17-18H,2-3,12H2,1H3/t17-,18+
InChIKeyZTXNKDBFIHNYIO-HDICACEKSA-N
MW278.16 g/mol
LogP4.78
Rot. Bonds3

About (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole

(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole (PubChem CID 6427237) has the molecular formula C18H19BO2 and a molecular weight of 278.16 g/mol. Its IUPAC name is (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole
PubChem CID6427237
Molecular FormulaC18H19BO2
Molecular Weight278.16 g/mol
Exact Mass278.15
IUPAC Name(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole
SMILESCCCCB1O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1
InChIInChI=1S/C18H19BO2/c1-2-3-12-19-20-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)21-19/h4-11,17-18H,2-3,12H2,1H3/t17-,18+
InChIKeyZTXNKDBFIHNYIO-HDICACEKSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 54.78
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-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
The IUPAC name of (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole (CID 6427237) is (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole.
What is the SMILES notation for (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
The canonical SMILES for (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole is CCCCB1O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1.
What is the InChIKey of (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
The InChIKey is ZTXNKDBFIHNYIO-HDICACEKSA-N. The full InChI is InChI=1S/C18H19BO2/c1-2-3-12-19-20-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)21-19/h4-11,17-18H,2-3,12H2,1H3/t17-,18+.
What are the key properties of (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole?
(3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole has a molecular weight of 278.16 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11bR)-2-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxaborole is sourced from PubChem (CID 6427237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).