3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol

C28H31NO7 — CID 163089967

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol

3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol (PubChem CID 163089967) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol
• PubChem CID: 163089967
• Molecular Formula: C28H31NO7
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.21
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol
• SMILES: CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)C(O)C(c1cc(OC)c(O)c(OC)c1)CO3
• InChI: InChI=1S/C28H31NO7/c1-29-14-36-16-11-20-17-7-8-22-26(19(17)6-5-18(20)23(12-16)32-2)27(30)21(13-35-22)15-9-24(33-3)28(31)25(10-15)34-4/h7-12,21,27,29-31H,5-6,13-14H2,1-4H3
• InChIKey: VRRCMSFFKZUYDL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 98.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol?

The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol (CID 163089967) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol.

What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol?

The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol is CNCOc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)C(O)C(c1cc(OC)c(O)c(OC)c1)CO3.

What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol?

The InChIKey is VRRCMSFFKZUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7/c1-29-14-36-16-11-20-17-7-8-22-26(19(17)6-5-18(20)23(12-16)32-2)27(30)21(13-35-22)15-9-24(33-3)28(31)25(10-15)34-4/h7-12,21,27,29-31H,5-6,13-14H2,1-4H3.

What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol?

3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol has a molecular weight of 493.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-9-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol is sourced from PubChem (CID 163089967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).