(3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C11H17BrO2 — CID 134859952

IUPAC(3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12CCCBr
InChIInChI=1S/C11H17BrO2/c12-7-3-6-11-5-2-1-4-9(11)8-14-10(11)13/h9H,1-8H2/t9-,11+/m0/s1
InChIKeyWNFJPKGUMCONNS-GXSJLCMTSA-N
MW261.16 g/mol
LogP2.89
Rot. Bonds3

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

(3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 134859952) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID134859952
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name(3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2CCCC[C@]12CCCBr
InChIInChI=1S/C11H17BrO2/c12-7-3-6-11-5-2-1-4-9(11)8-14-10(11)13/h9H,1-8H2/t9-,11+/m0/s1
InChIKeyWNFJPKGUMCONNS-GXSJLCMTSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.89
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 (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 134859952) is (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is O=C1OC[C@@H]2CCCC[C@]12CCCBr.
What is the InChIKey of (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is WNFJPKGUMCONNS-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H17BrO2/c12-7-3-6-11-5-2-1-4-9(11)8-14-10(11)13/h9H,1-8H2/t9-,11+/m0/s1.
What are the key properties of (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 261.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-(3-bromopropyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 134859952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).