(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione

C20H19ClO4 — CID 11024770

IUPAC(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione
SMILESCC1(C)CC(=O)C2=C(C[C@H](c3ccccc3Cl)[C@H]3C(=O)OC(=O)[C@@H]23)C1
InChIInChI=1S/C20H19ClO4/c1-20(2)8-10-7-12(11-5-3-4-6-13(11)21)16-17(15(10)14(22)9-20)19(24)25-18(16)23/h3-6,12,16-17H,7-9H2,1-2H3/t12-,16-,17+/m1/s1
InChIKeyTWORIOLMSXTJAL-JLZZUVOBSA-N
MW358.82 g/mol
LogP3.83
Rot. Bonds1

About (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione

(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione (PubChem CID 11024770) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione
PubChem CID11024770
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione
SMILESCC1(C)CC(=O)C2=C(C[C@H](c3ccccc3Cl)[C@H]3C(=O)OC(=O)[C@@H]23)C1
InChIInChI=1S/C20H19ClO4/c1-20(2)8-10-7-12(11-5-3-4-6-13(11)21)16-17(15(10)14(22)9-20)19(24)25-18(16)23/h3-6,12,16-17H,7-9H2,1-2H3/t12-,16-,17+/m1/s1
InChIKeyTWORIOLMSXTJAL-JLZZUVOBSA-N
XLogP3.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione?
The IUPAC name of (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione (CID 11024770) is (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione.
What is the SMILES notation for (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione?
The canonical SMILES for (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione is CC1(C)CC(=O)C2=C(C[C@H](c3ccccc3Cl)[C@H]3C(=O)OC(=O)[C@@H]23)C1.
What is the InChIKey of (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione?
The InChIKey is TWORIOLMSXTJAL-JLZZUVOBSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-20(2)8-10-7-12(11-5-3-4-6-13(11)21)16-17(15(10)14(22)9-20)19(24)25-18(16)23/h3-6,12,16-17H,7-9H2,1-2H3/t12-,16-,17+/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione?
(3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione has a molecular weight of 358.82 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(2-chlorophenyl)-7,7-dimethyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione is sourced from PubChem (CID 11024770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).