(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H16O3 — CID 15089728

IUPAC(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C=CC1=O
InChIInChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKeyZEGCVEWSCPBQRU-BOCCBSBMSA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds

About (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 15089728) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID15089728
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C=CC1=O
InChIInChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKeyZEGCVEWSCPBQRU-BOCCBSBMSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-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

(-)-Santonin
CID 221071
Costunolide
CID 5281437
(+)-Alantolactone
CID 72724
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Bohlmann K2631
CID 327378
(-)-Xanthatin
CID 5281511
Dehydrofarinosin
CID 329302
Dehydroleucodine
CID 73440
Encelin
CID 72540
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Aromaticin
CID 282529

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 15089728) is (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is ZEGCVEWSCPBQRU-BOCCBSBMSA-N. The full InChI is InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3/t8-,10-,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 244.29 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 15089728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).