(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H34N2O3 — CID 11874263

About (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11874263) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

• Compound Name: (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• PubChem CID: 11874263
• Molecular Formula: C21H34N2O3
• Molecular Weight: 362.51 g/mol
• Exact Mass: 362.26
• IUPAC Name: (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES: C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN4CCOCC4)[C@H]3C=C12
• InChI: InChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h12,15-17,19,22H,3-11,13-14H2,1-2H3/t15-,16+,17+,19+,21+/m0/s1
• InChIKey: UHKHUDBVTXBLLN-YAOJWGSESA-N
• XLogP: 2.22
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.51
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The IUPAC name of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 11874263) is (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

What is the SMILES notation for (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The canonical SMILES for (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN4CCOCC4)[C@H]3C=C12.

What is the InChIKey of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

The InChIKey is UHKHUDBVTXBLLN-YAOJWGSESA-N. The full InChI is InChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h12,15-17,19,22H,3-11,13-14H2,1-2H3/t15-,16+,17+,19+,21+/m0/s1.

What are the key properties of (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?

(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 362.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11874263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).