(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione

C15H16O3 — CID 44566739

IUPAC(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione
SMILESC=C1C(=O)C=C[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@@H]12
InChIInChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3/t10-,12+,13+,15-/m0/s1
InChIKeyGYBDKJQMRUKMGE-ZGFBFQLVSA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds

About (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione

(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione (PubChem CID 44566739) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione
PubChem CID44566739
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione
SMILESC=C1C(=O)C=C[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@@H]12
InChIInChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3/t10-,12+,13+,15-/m0/s1
InChIKeyGYBDKJQMRUKMGE-ZGFBFQLVSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione (CID 44566739) is (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione is C=C1C(=O)C=C[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@@H]12.
What is the InChIKey of (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is GYBDKJQMRUKMGE-ZGFBFQLVSA-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/h5,7,10,12-13H,1-2,4,6H2,3H3/t10-,12+,13+,15-/m0/s1.
What are the key properties of (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione?
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-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 (3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 44566739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).