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

C9H11BrO2 — CID 11481642

IUPAC(3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2CCC=C(Br)[C@@H]12
InChIInChI=1S/C9H11BrO2/c1-5-8-6(9(11)12-5)3-2-4-7(8)10/h4-6,8H,2-3H2,1H3/t5-,6-,8-/m0/s1
InChIKeySXKKOFMTTKLXOQ-HAFWLYHUSA-N
MW231.09 g/mol
LogP2.24
Rot. Bonds

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

(3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11481642) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11481642
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name(3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2CCC=C(Br)[C@@H]12
InChIInChI=1S/C9H11BrO2/c1-5-8-6(9(11)12-5)3-2-4-7(8)10/h4-6,8H,2-3H2,1H3/t5-,6-,8-/m0/s1
InChIKeySXKKOFMTTKLXOQ-HAFWLYHUSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aS,7S,7aR)-4-bromo-7-trimethylsilyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 12162604
(3S,3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164541
(3R,3aR,7aS)-3-ethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164542
(3S,3aR,7aS)-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101647556
(3S,3aR,7R,7aS)-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134992428
(3aS,7aR)-7-bromo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 168328729
(3S,3aR,7aR)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11229988
(3S,3aR,7aR)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160105
(3S,3aS,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160106
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160107
(3aR,7aR)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160109
(3aR,7aS)-4-bromo-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160110

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 11481642) is (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2CCC=C(Br)[C@@H]12.
What is the InChIKey of (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is SXKKOFMTTKLXOQ-HAFWLYHUSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-5-8-6(9(11)12-5)3-2-4-7(8)10/h4-6,8H,2-3H2,1H3/t5-,6-,8-/m0/s1.
What are the key properties of (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 231.09 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11481642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).