(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one

C17H17FO2 — CID 138980223

IUPAC(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C(c1ccccc1F)[C@@H]1CO[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C17H17FO2/c1-11(13-5-3-4-6-16(13)18)14-10-20-17(2)8-7-12(19)9-15(14)17/h3-8,14-15H,1,9-10H2,2H3/t14-,15+,17+/m0/s1
InChIKeyFEDZTQBXYKMYCC-ZMSDIMECSA-N
MW272.32 g/mol
LogP3.39
Rot. Bonds2

About (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one

(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 138980223) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID138980223
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C(c1ccccc1F)[C@@H]1CO[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C17H17FO2/c1-11(13-5-3-4-6-16(13)18)14-10-20-17(2)8-7-12(19)9-15(14)17/h3-8,14-15H,1,9-10H2,2H3/t14-,15+,17+/m0/s1
InChIKeyFEDZTQBXYKMYCC-ZMSDIMECSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(6S,7aR)-7a-[(2S)-1-phenylpropan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126545306
[(1Z)-1-[(3aR,7aR)-5-oxo-7a-phenyl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70684928
5-Butyl-3-methylidene-4-(2-phenylethyl)oxolan-2-one
CID 118708710
[(4S)-4-[(3aR,4S,7S,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-7-phenyl-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164611839
(4-Ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-phenylmethanone
CID 73348953
[4-Ethyl-3-(3-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73350521
[4-Ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73353498
[4-Ethyl-3-(4-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73354990
(6S,7aR)-7a-[1-(4-fluorophenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 155558375
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate
CID 14164890
1H-Cyclopenta[c]furan-5(3H)-one, 3a,4-dihydro-6-phenyl-
CID 10262188
4-(4-Fluorophenyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 86065264

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 138980223) is (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C(c1ccccc1F)[C@@H]1CO[C@]2(C)C=CC(=O)C[C@H]12.
What is the InChIKey of (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is FEDZTQBXYKMYCC-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H17FO2/c1-11(13-5-3-4-6-16(13)18)14-10-20-17(2)8-7-12(19)9-15(14)17/h3-8,14-15H,1,9-10H2,2H3/t14-,15+,17+/m0/s1.
What are the key properties of (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 272.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 138980223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).