(3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H36N2O3 — CID 163076365

About (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163076365) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 163076365
• Molecular Formula: C26H36N2O3
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.27
• IUPAC Name: (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]43)CC2)c1
• InChI: InChI=1S/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/t18-,21+,22+,23-,24-,26+/m0/s1
• InChIKey: VPMFYHWUKMLBMB-OMTSNREKSA-N
• XLogP: 3.40
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163076365) is (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]43)CC2)c1.

What is the InChIKey of (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is VPMFYHWUKMLBMB-OMTSNREKSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/t18-,21+,22+,23-,24-,26+/m0/s1.

What are the key properties of (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

(3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 424.59 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163076365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).