[2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

C30H33NO8 — CID 163068636

About [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

[2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (PubChem CID 163068636) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
• PubChem CID: 163068636
• Molecular Formula: C30H33NO8
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
• SMILES: CCNCc1cc(O)c(OC)cc1C1Oc2c(ccc3c2CCc2cc(O)cc(OCO)c2-3)C1COC(C)=O
• InChI: InChI=1S/C30H33NO8/c1-4-31-13-18-10-25(35)26(36-3)12-23(18)30-24(14-37-16(2)33)22-8-7-20-21(29(22)39-30)6-5-17-9-19(34)11-27(28(17)20)38-15-32/h7-12,24,30-32,34-35H,4-6,13-15H2,1-3H3
• InChIKey: OQZIHXSKVDQKEZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 126.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?

The IUPAC name of [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (CID 163068636) is [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.

What is the SMILES notation for [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?

The canonical SMILES for [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is CCNCc1cc(O)c(OC)cc1C1Oc2c(ccc3c2CCc2cc(O)cc(OCO)c2-3)C1COC(C)=O.

What is the InChIKey of [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?

The InChIKey is OQZIHXSKVDQKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO8/c1-4-31-13-18-10-25(35)26(36-3)12-23(18)30-24(14-37-16(2)33)22-8-7-20-21(29(22)39-30)6-5-17-9-19(34)11-27(28(17)20)38-15-32/h7-12,24,30-32,34-35H,4-6,13-15H2,1-3H3.

What are the key properties of [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?

[2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate has a molecular weight of 535.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is sourced from PubChem (CID 163068636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).