(7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C10H15BrO2 — CID 134841700

IUPAC(7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OCC2CCCC[C@@]12CCBr
InChIInChI=1S/C10H15BrO2/c11-6-5-10-4-2-1-3-8(10)7-13-9(10)12/h8H,1-7H2/t8?,10-/m0/s1
InChIKeyBOTQPDPDNCIURX-HTLJXXAVSA-N
MW247.13 g/mol
LogP2.50
Rot. Bonds2

About (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 134841700) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID134841700
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OCC2CCCC[C@@]12CCBr
InChIInChI=1S/C10H15BrO2/c11-6-5-10-4-2-1-3-8(10)7-13-9(10)12/h8H,1-7H2/t8?,10-/m0/s1
InChIKeyBOTQPDPDNCIURX-HTLJXXAVSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 134841700) is (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is O=C1OCC2CCCC[C@@]12CCBr.
What is the InChIKey of (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is BOTQPDPDNCIURX-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H15BrO2/c11-6-5-10-4-2-1-3-8(10)7-13-9(10)12/h8H,1-7H2/t8?,10-/m0/s1.
What are the key properties of (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 247.13 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-(2-bromoethyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 134841700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).