2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

C30H35NO5 — CID 22814989

About 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 22814989) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
• PubChem CID: 22814989
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
• SMILES: C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(CN(CCO)Cc3ccccc3)c(O)c(OC)c1)O2
• InChI: InChI=1S/C30H35NO5/c1-5-9-22-14-25-20(2)29(36-30(25)27(15-22)35-4)23-16-24(28(33)26(17-23)34-3)19-31(12-13-32)18-21-10-7-6-8-11-21/h5-11,14-17,20,29,32-33H,12-13,18-19H2,1-4H3/b9-5+/t20-,29-/m0/s1
• InChIKey: OUKZUDNTDHVOIA-XNCPACRPSA-N
• XLogP: 5.67
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?

The IUPAC name of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 22814989) is 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol.

What is the SMILES notation for 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?

The canonical SMILES for 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol is C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(CN(CCO)Cc3ccccc3)c(O)c(OC)c1)O2.

What is the InChIKey of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?

The InChIKey is OUKZUDNTDHVOIA-XNCPACRPSA-N. The full InChI is InChI=1S/C30H35NO5/c1-5-9-22-14-25-20(2)29(36-30(25)27(15-22)35-4)23-16-24(28(33)26(17-23)34-3)19-31(12-13-32)18-21-10-7-6-8-11-21/h5-11,14-17,20,29,32-33H,12-13,18-19H2,1-4H3/b9-5+/t20-,29-/m0/s1.

What are the key properties of 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?

2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 489.61 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 22814989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).