(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione

C16H16O3 — CID 163018433

IUPAC(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione
SMILESC=C[C@@]1(C)CC2=C(C(=O)C=CC2=O)[C@@H]2OCC(=C)[C@H]21
InChIInChI=1S/C16H16O3/c1-4-16(3)7-10-11(17)5-6-12(18)13(10)15-14(16)9(2)8-19-15/h4-6,14-15H,1-2,7-8H2,3H3/t14-,15+,16+/m1/s1
InChIKeyBVUPKSMVSXSGLE-PMPSAXMXSA-N
MW256.30 g/mol
LogP2.16
Rot. Bonds1

About (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione

(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione (PubChem CID 163018433) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione.

Molecular Properties

Compound Name(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione
PubChem CID163018433
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione
SMILESC=C[C@@]1(C)CC2=C(C(=O)C=CC2=O)[C@@H]2OCC(=C)[C@H]21
InChIInChI=1S/C16H16O3/c1-4-16(3)7-10-11(17)5-6-12(18)13(10)15-14(16)9(2)8-19-15/h4-6,14-15H,1-2,7-8H2,3H3/t14-,15+,16+/m1/s1
InChIKeyBVUPKSMVSXSGLE-PMPSAXMXSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione?
The IUPAC name of (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione (CID 163018433) is (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione.
What is the SMILES notation for (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione?
The canonical SMILES for (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione is C=C[C@@]1(C)CC2=C(C(=O)C=CC2=O)[C@@H]2OCC(=C)[C@H]21.
What is the InChIKey of (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione?
The InChIKey is BVUPKSMVSXSGLE-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H16O3/c1-4-16(3)7-10-11(17)5-6-12(18)13(10)15-14(16)9(2)8-19-15/h4-6,14-15H,1-2,7-8H2,3H3/t14-,15+,16+/m1/s1.
What are the key properties of (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione?
(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione has a molecular weight of 256.30 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione is sourced from PubChem (CID 163018433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).