(3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C27H37NO2 — CID 163068388

About (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 163068388) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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: (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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: 163068388
• Molecular Formula: C27H37NO2
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.28
• IUPAC Name: (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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](CN4CCC(Cc5ccccc5)CC4)[C@@H]3C[C@@H]12
• InChI: InChI=1S/C27H37NO2/c1-19-7-6-12-27(2)17-25-22(16-24(19)27)23(26(29)30-25)18-28-13-10-21(11-14-28)15-20-8-4-3-5-9-20/h3-5,8-9,21-25H,1,6-7,10-18H2,2H3/t22-,23+,24-,25+,27+/m0/s1
• InChIKey: KRIJJJPVKTUTFZ-OZUIVFMFSA-N
• XLogP: 5.26
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	5.26
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 (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 163068388) is (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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](CN4CCC(Cc5ccccc5)CC4)[C@@H]3C[C@@H]12.

What is the InChIKey of (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 KRIJJJPVKTUTFZ-OZUIVFMFSA-N. The full InChI is InChI=1S/C27H37NO2/c1-19-7-6-12-27(2)17-25-22(16-24(19)27)23(26(29)30-25)18-28-13-10-21(11-14-28)15-20-8-4-3-5-9-20/h3-5,8-9,21-25H,1,6-7,10-18H2,2H3/t22-,23+,24-,25+,27+/m0/s1.

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

(3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 407.60 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,4aS,8aR,9aR)-3-[(4-benzylpiperidin-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 163068388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).