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

C30H37NO3 — CID 25420967

About (3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]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-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 25420967) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is (3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]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-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
• PubChem CID: 25420967
• Molecular Formula: C30H37NO3
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.28
• IUPAC Name: (3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]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](CN(Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12
• InChI: InChI=1S/C30H37NO3/c1-21-8-7-15-30(2)17-28-25(16-27(21)30)26(29(32)34-28)20-31(18-22-9-5-4-6-10-22)19-23-11-13-24(33-3)14-12-23/h4-6,9-14,25-28H,1,7-8,15-20H2,2-3H3/t25-,26-,27-,28-,30-/m1/s1
• InChIKey: CAUWLWJBCKQXGA-FZFMXQKPSA-N
• XLogP: 6.01
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	6.01
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-[[benzyl-[(4-methoxyphenyl)methyl]amino]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-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 25420967) is (3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]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-[[benzyl-[(4-methoxyphenyl)methyl]amino]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-[[benzyl-[(4-methoxyphenyl)methyl]amino]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](CN(Cc4ccccc4)Cc4ccc(OC)cc4)[C@H]3C[C@H]12.

What is the InChIKey of (3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?

The InChIKey is CAUWLWJBCKQXGA-FZFMXQKPSA-N. The full InChI is InChI=1S/C30H37NO3/c1-21-8-7-15-30(2)17-28-25(16-27(21)30)26(29(32)34-28)20-31(18-22-9-5-4-6-10-22)19-23-11-13-24(33-3)14-12-23/h4-6,9-14,25-28H,1,7-8,15-20H2,2-3H3/t25-,26-,27-,28-,30-/m1/s1.

What are the key properties of (3S,3aR,4aR,8aR,9aR)-3-[[benzyl-[(4-methoxyphenyl)methyl]amino]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-[[benzyl-[(4-methoxyphenyl)methyl]amino]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 459.63 g/mol, XLogP of 6.01, 7 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-[[benzyl-[(4-methoxyphenyl)methyl]amino]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 25420967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).