(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione

C15H16O4 — CID 162900926

IUPAC(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@]3(C(C)=O)C[C@H]12
InChIInChI=1S/C15H16O4/c1-8-10-6-15(9(2)16)5-4-12(17)14(15,3)7-11(10)19-13(8)18/h4-5,10-11H,1,6-7H2,2-3H3/t10-,11-,14+,15+/m1/s1
InChIKeyWTESJDVPXJINCQ-FIXIBIHLSA-N
MW260.29 g/mol
LogP1.60
Rot. Bonds1

About (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione

(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione (PubChem CID 162900926) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione
PubChem CID162900926
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@]3(C(C)=O)C[C@H]12
InChIInChI=1S/C15H16O4/c1-8-10-6-15(9(2)16)5-4-12(17)14(15,3)7-11(10)19-13(8)18/h4-5,10-11H,1,6-7H2,2-3H3/t10-,11-,14+,15+/m1/s1
InChIKeyWTESJDVPXJINCQ-FIXIBIHLSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione 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

9,9a-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,6-dione
CID 162862140
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 85264591
(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162914558
13-methyl-6-methylidene-4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-dien-5-one
CID 15559580
(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
(3aR,5R,6R,7aS)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163100038
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013
[(3aS,6S,6aS,9aS,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-6a-yl] acetate
CID 56664965

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione?
The IUPAC name of (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione (CID 162900926) is (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione?
The canonical SMILES for (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione is C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@]3(C(C)=O)C[C@H]12.
What is the InChIKey of (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione?
The InChIKey is WTESJDVPXJINCQ-FIXIBIHLSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-10-6-15(9(2)16)5-4-12(17)14(15,3)7-11(10)19-13(8)18/h4-5,10-11H,1,6-7H2,2-3H3/t10-,11-,14+,15+/m1/s1.
What are the key properties of (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione?
(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione has a molecular weight of 260.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione is sourced from PubChem (CID 162900926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).