(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C9H15BrO — CID 12857346

IUPAC(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESBrCC1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H15BrO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2/t7-,8?,9+/m0/s1
InChIKeyZTDZGIFCWDAJSS-UBGVJBJISA-N
MW219.12 g/mol
LogP2.73
Rot. Bonds1

About (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 12857346) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID12857346
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESBrCC1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C9H15BrO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2/t7-,8?,9+/m0/s1
InChIKeyZTDZGIFCWDAJSS-UBGVJBJISA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 12857346) is (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is BrCC1C[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is ZTDZGIFCWDAJSS-UBGVJBJISA-N. The full InChI is InChI=1S/C9H15BrO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h7-9H,1-6H2/t7-,8?,9+/m0/s1.
What are the key properties of (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 219.12 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(bromomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 12857346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).