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

C26H33NO5 — CID 54072076

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

2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 54072076) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol
• PubChem CID: 54072076
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol
• SMILES: C=CCN(CCO)Cc1cc([C@H]2Oc3c(OC)cc(C=CC)cc3[C@@H]2C)cc(OC)c1O
• InChI: InChI=1S/C26H33NO5/c1-6-8-18-12-21-17(3)25(32-26(21)23(13-18)31-5)19-14-20(24(29)22(15-19)30-4)16-27(9-7-2)10-11-28/h6-8,12-15,17,25,28-29H,2,9-11,16H2,1,3-5H3/t17-,25-/m0/s1
• InChIKey: MHDLDVOGLZXHAU-GKVSMKOHSA-N
• XLogP: 4.66
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 54072076) is 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol.

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

The canonical SMILES for 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol is C=CCN(CCO)Cc1cc([C@H]2Oc3c(OC)cc(C=CC)cc3[C@@H]2C)cc(OC)c1O.

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

The InChIKey is MHDLDVOGLZXHAU-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H33NO5/c1-6-8-18-12-21-17(3)25(32-26(21)23(13-18)31-5)19-14-20(24(29)22(15-19)30-4)16-27(9-7-2)10-11-28/h6-8,12-15,17,25,28-29H,2,9-11,16H2,1,3-5H3/t17-,25-/m0/s1.

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

2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 439.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 54072076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).