(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

C18H18O2 — CID 122393193

IUPAC(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC=Cc1cccc(/C=C2/CO[C@]3(C)C=CC(=O)C[C@H]23)c1
InChIInChI=1S/C18H18O2/c1-3-13-5-4-6-14(9-13)10-15-12-20-18(2)8-7-16(19)11-17(15)18/h3-10,17H,1,11-12H2,2H3/b15-10-/t17-,18-/m1/s1
InChIKeyHNXXEILEOQGCHD-TXTZYTMVSA-N
MW266.34 g/mol
LogP3.65
Rot. Bonds2

About (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 122393193) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
PubChem CID122393193
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC=Cc1cccc(/C=C2/CO[C@]3(C)C=CC(=O)C[C@H]23)c1
InChIInChI=1S/C18H18O2/c1-3-13-5-4-6-14(9-13)10-15-12-20-18(2)8-7-16(19)11-17(15)18/h3-10,17H,1,11-12H2,2H3/b15-10-/t17-,18-/m1/s1
InChIKeyHNXXEILEOQGCHD-TXTZYTMVSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
CID 70697490
(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393192
(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 122393196
(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 134960745
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 138980223
(6S,6aS)-6-methyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 10703832
2-(3,5-Dimethylphenyl)-7-oxabicyclo[3.3.0]oct-1-en-3-one
CID 12077436
5-(2-Benzyloxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580130
(S)-5-methyl-5-((S)-3-oxo-1-(m-tolyl)butyl)furan-2(5H)-one
CID 86277961
(S)-5-methyl-5-((R)-3-oxo-1-(m-tolyl)butyl)furan-2(5H)-one
CID 86277974
4-(3-Phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 101154074
(3S,6aR)-3-but-3-enyl-3-methyl-4-phenyl-6,6a-dihydro-1H-cyclopenta[c]furan-5-one
CID 101809595

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (CID 122393193) is (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is C=Cc1cccc(/C=C2/CO[C@]3(C)C=CC(=O)C[C@H]23)c1.
What is the InChIKey of (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is HNXXEILEOQGCHD-TXTZYTMVSA-N. The full InChI is InChI=1S/C18H18O2/c1-3-13-5-4-6-14(9-13)10-15-12-20-18(2)8-7-16(19)11-17(15)18/h3-10,17H,1,11-12H2,2H3/b15-10-/t17-,18-/m1/s1.
What are the key properties of (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 266.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 122393193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).