(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 — CID 3083857

IUPAC(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=CCCC[C@H]21
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
InChIKeyUPJFTVFLSIQQAV-KOLCDFICSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds3

About (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 3083857) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID3083857
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=CCCC[C@H]21
InChIInChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
InChIKeyUPJFTVFLSIQQAV-KOLCDFICSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 3083857) is (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21.
What is the InChIKey of (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is UPJFTVFLSIQQAV-KOLCDFICSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 3083857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).