(3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C26H32ClNO2 — CID 7095177

About (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 7095177) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
• PubChem CID: 7095177
• Molecular Formula: C26H32ClNO2
• Molecular Weight: 426.00 g/mol
• Exact Mass: 425.21
• IUPAC Name: (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
• SMILES: C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12
• InChI: InChI=1S/C26H32ClNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-24H,1,3-4,10-16H2,2H3/t21-,22+,23-,24-,26-/m1/s1
• InChIKey: IUHODRMRSHJGHQ-DHWOPMESSA-N
• XLogP: 5.74
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.00
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?

The IUPAC name of (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 7095177) is (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

What is the SMILES notation for (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?

The canonical SMILES for (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12.

What is the InChIKey of (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?

The InChIKey is IUHODRMRSHJGHQ-DHWOPMESSA-N. The full InChI is InChI=1S/C26H32ClNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-24H,1,3-4,10-16H2,2H3/t21-,22+,23-,24-,26-/m1/s1.

What are the key properties of (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?

(3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 426.00 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7095177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).