(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C8H9BrO2 — CID 101160110

IUPAC(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2C(Br)=CCC[C@H]12
InChIInChI=1S/C8H9BrO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h3,5-6H,1-2,4H2/t5-,6-/m0/s1
InChIKeyRFEBEWDPKOUTAC-WDSKDSINSA-N
MW217.06 g/mol
LogP1.85
Rot. Bonds

About (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 101160110) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID101160110
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@@H]2C(Br)=CCC[C@H]12
InChIInChI=1S/C8H9BrO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h3,5-6H,1-2,4H2/t5-,6-/m0/s1
InChIKeyRFEBEWDPKOUTAC-WDSKDSINSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(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
5-Bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 14268476
(3aS,6S,7aR)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 53253677
(3aS,7aR)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-one
CID 15620109
(3aS,6R,7S,7aS)-6,7-dimethyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11423788
(3aS,6R,7R,7aS)-6,7-dimethyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11480647
(3aR,6R,7aS)-6-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 15265154
(3As,4s,6ar)-4-(bromomethyl)-3,3a,4,6a-tetra-hydro-1h-cyclopenta[c]furan-1-one
CID 129750097
(7aS)-7a-(2-bromoethyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 134859967

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 101160110) is (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is O=C1OC[C@@H]2C(Br)=CCC[C@H]12.
What is the InChIKey of (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is RFEBEWDPKOUTAC-WDSKDSINSA-N. The full InChI is InChI=1S/C8H9BrO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h3,5-6H,1-2,4H2/t5-,6-/m0/s1.
What are the key properties of (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 217.06 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).