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

C27H35NO3 — CID 11876840

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

(3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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 11876840) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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: 11876840
• Molecular Formula: C27H35NO3
• Molecular Weight: 421.58 g/mol
• Exact Mass: 421.26
• IUPAC Name: (3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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(C(=O)c5ccccc5)CC4)[C@H]3C[C@H]12
• InChI: InChI=1S/C27H35NO3/c1-18-7-6-12-27(2)16-24-21(15-23(18)27)22(26(30)31-24)17-28-13-10-20(11-14-28)25(29)19-8-4-3-5-9-19/h3-5,8-9,20-24H,1,6-7,10-17H2,2H3/t21-,22-,23-,24-,27-/m1/s1
• InChIKey: LZDLFICBKDIUQP-XMPCBSOPSA-N
• XLogP: 4.90
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 11876840) is (3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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(C(=O)c5ccccc5)CC4)[C@H]3C[C@H]12.

What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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 LZDLFICBKDIUQP-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H35NO3/c1-18-7-6-12-27(2)16-24-21(15-23(18)27)22(26(30)31-24)17-28-13-10-20(11-14-28)25(29)19-8-4-3-5-9-19/h3-5,8-9,20-24H,1,6-7,10-17H2,2H3/t21-,22-,23-,24-,27-/m1/s1.

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

(3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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 421.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,4aR,8aR,9aR)-3-[(4-benzoylpiperidin-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 11876840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).