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

C28H38N2O3 — CID 131665235

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

(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 131665235) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 131665235
• Molecular Formula: C28H38N2O3
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.29
• IUPAC Name: (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-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(CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C
• InChI: InChI=1S/C28H38N2O3/c1-20-8-6-12-22-18-24-25(26(31)28(20,22)2)23(27(32)33-24)19-30-16-14-29(15-17-30)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-12,20,23-26,31H,6,8,13-19H2,1-2H3/b11-7+/t20-,23?,24+,25+,26-,28+/m0/s1
• InChIKey: OENXBRAOGMLWJQ-NVLCHCNQSA-N
• XLogP: 3.60
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	3.60
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 (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 131665235) is (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

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

The canonical SMILES for (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-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(CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C.

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

The InChIKey is OENXBRAOGMLWJQ-NVLCHCNQSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-20-8-6-12-22-18-24-25(26(31)28(20,22)2)23(27(32)33-24)19-30-16-14-29(15-17-30)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-12,20,23-26,31H,6,8,13-19H2,1-2H3/b11-7+/t20-,23?,24+,25+,26-,28+/m0/s1.

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

(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 450.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 131665235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).