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

C32H40N2O4 — CID 162858538

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

(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 162858538) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 162858538
• Molecular Formula: C32H40N2O4
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.30
• IUPAC Name: (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@@H]3[C@H](O)[C@@]21C
• InChI: InChI=1S/C32H40N2O4/c1-22-10-9-15-25-20-27-28(29(35)31(22,25)2)26(30(36)38-27)21-33-16-18-34(19-17-33)32(37,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-15,22,26-29,35,37H,9-10,16-21H2,1-2H3/t22-,26-,27-,28+,29+,31-/m1/s1
• InChIKey: CWWJSEGCCZBEOE-YIBCZGFDSA-N
• XLogP: 3.78
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 162858538) is (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

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

The canonical SMILES for (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(O)(c5ccccc5)c5ccccc5)CC4)[C@@H]3[C@H](O)[C@@]21C.

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

The InChIKey is CWWJSEGCCZBEOE-YIBCZGFDSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-22-10-9-15-25-20-27-28(29(35)31(22,25)2)26(30(36)38-27)21-33-16-18-34(19-17-33)32(37,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-15,22,26-29,35,37H,9-10,16-21H2,1-2H3/t22-,26-,27-,28+,29+,31-/m1/s1.

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

(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 516.68 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162858538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).