(3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione

C15H16O3 — CID 50908403

IUPAC(3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione
SMILESC=C1C(=O)O[C@@H]2C3=C(CC[C@@H]12)C(C)(C)C(=O)C=C3
InChIInChI=1S/C15H16O3/c1-8-9-4-6-11-10(13(9)18-14(8)17)5-7-12(16)15(11,2)3/h5,7,9,13H,1,4,6H2,2-3H3/t9-,13-/m0/s1
InChIKeyDWANJGCBTZNTTC-ZANVPECISA-N
MW244.29 g/mol
LogP2.34
Rot. Bonds

About (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione

(3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione (PubChem CID 50908403) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione
PubChem CID50908403
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione
SMILESC=C1C(=O)O[C@@H]2C3=C(CC[C@@H]12)C(C)(C)C(=O)C=C3
InChIInChI=1S/C15H16O3/c1-8-9-4-6-11-10(13(9)18-14(8)17)5-7-12(16)15(11,2)3/h5,7,9,13H,1,4,6H2,2-3H3/t9-,13-/m0/s1
InChIKeyDWANJGCBTZNTTC-ZANVPECISA-N
XLogP2.34
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 ≤ 52.34
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,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione?
The IUPAC name of (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione (CID 50908403) is (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione?
The canonical SMILES for (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione is C=C1C(=O)O[C@@H]2C3=C(CC[C@@H]12)C(C)(C)C(=O)C=C3.
What is the InChIKey of (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione?
The InChIKey is DWANJGCBTZNTTC-ZANVPECISA-N. The full InChI is InChI=1S/C15H16O3/c1-8-9-4-6-11-10(13(9)18-14(8)17)5-7-12(16)15(11,2)3/h5,7,9,13H,1,4,6H2,2-3H3/t9-,13-/m0/s1.
What are the key properties of (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione?
(3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione has a molecular weight of 244.29 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6,6-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2,7-dione is sourced from PubChem (CID 50908403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).