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

C24H32N2O5 — CID 163077120

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

(3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163077120) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 163077120
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-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)c5ccco5)CC4)[C@@H]3[C@@H](O)[C@@]21C
• InChI: InChI=1S/C24H32N2O5/c1-15-5-3-6-16-13-19-20(21(27)24(15,16)2)17(23(29)31-19)14-25-8-10-26(11-9-25)22(28)18-7-4-12-30-18/h4,6-7,12,15,17,19-21,27H,3,5,8-11,13-14H2,1-2H3/t15-,17-,19-,20+,21-,24-/m1/s1
• InChIKey: KJPDWMMNIXDJJC-ZBFWMLHDSA-N
• XLogP: 2.32
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
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,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163077120) is (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-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,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-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)c5ccco5)CC4)[C@@H]3[C@@H](O)[C@@]21C.

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

The InChIKey is KJPDWMMNIXDJJC-ZBFWMLHDSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15-5-3-6-16-13-19-20(21(27)24(15,16)2)17(23(29)31-19)14-25-8-10-26(11-9-25)22(28)18-7-4-12-30-18/h4,6-7,12,15,17,19-21,27H,3,5,8-11,13-14H2,1-2H3/t15-,17-,19-,20+,21-,24-/m1/s1.

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

(3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 428.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163077120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).