(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one

C10H13BrO2 — CID 134859967

IUPAC(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESO=C1OCC2CC=CC[C@@]12CCBr
InChIInChI=1S/C10H13BrO2/c11-6-5-10-4-2-1-3-8(10)7-13-9(10)12/h1-2,8H,3-7H2/t8?,10-/m0/s1
InChIKeyJRWAMGOPLIQGSP-HTLJXXAVSA-N
MW245.12 g/mol
LogP2.28
Rot. Bonds2

About (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one

(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one (PubChem CID 134859967) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
PubChem CID134859967
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
SMILESO=C1OCC2CC=CC[C@@]12CCBr
InChIInChI=1S/C10H13BrO2/c11-6-5-10-4-2-1-3-8(10)7-13-9(10)12/h1-2,8H,3-7H2/t8?,10-/m0/s1
InChIKeyJRWAMGOPLIQGSP-HTLJXXAVSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyltetrahydrophthalic anhydride
CID 198243
(3aS,7aR)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10953585
cis-8-Oxabicyclo[4.3.0]non-3-en-9-one
CID 11768642
(3aS,7aS)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12234954
3a,4,7,7a-Tetrahydro-2-benzofuran-1(3h)-one
CID 265102
(1S, 6R)-6-bromomethyl-1-methoxycarbonylcyclohex-3-ene
CID 10889806
5-Bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 14268476
(3aR,4R,7aS)-3a,4,7a-trimethyl-4,7-dihydro-2-benzofuran-1,3-dione
CID 58681975
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4,4,7-trimethyl-
CID 556593
(3aS,7aR)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-one
CID 15620109
(3AS,7AR)-3A-Methyl-3A,4,7,7A-tetrahydro-2-benzofuran-1(3H)-one
CID 13094714
(3aR,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 23270646

Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one (CID 134859967) is (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one is O=C1OCC2CC=CC[C@@]12CCBr.
What is the InChIKey of (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is JRWAMGOPLIQGSP-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H13BrO2/c11-6-5-10-4-2-1-3-8(10)7-13-9(10)12/h1-2,8H,3-7H2/t8?,10-/m0/s1.
What are the key properties of (7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one?
(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 245.12 g/mol, XLogP of 2.28, 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,4,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 134859967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).