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

C29H32O8 — CID 162941550

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

3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol (PubChem CID 162941550) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol
• PubChem CID: 162941550
• Molecular Formula: C29H32O8
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol
• SMILES: COc1cc(C2COc3ccc4c(c3C2O)CCc2c(OC)cc(OCCCO)cc2-4)cc(OC)c1O
• InChI: InChI=1S/C29H32O8/c1-33-24-14-17(36-10-4-9-30)13-21-18-7-8-23-27(20(18)6-5-19(21)24)28(31)22(15-37-23)16-11-25(34-2)29(32)26(12-16)35-3/h7-8,11-14,22,28,30-32H,4-6,9-10,15H2,1-3H3
• InChIKey: MNKHMLSKXKJJRS-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 106.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol (CID 162941550) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-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)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol?

The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol is COc1cc(C2COc3ccc4c(c3C2O)CCc2c(OC)cc(OCCCO)cc2-4)cc(OC)c1O.

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

The InChIKey is MNKHMLSKXKJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O8/c1-33-24-14-17(36-10-4-9-30)13-21-18-7-8-23-27(20(18)6-5-19(21)24)28(31)22(15-37-23)16-11-25(34-2)29(32)26(12-16)35-3/h7-8,11-14,22,28,30-32H,4-6,9-10,15H2,1-3H3.

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

3-(4-hydroxy-3,5-dimethoxyphenyl)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol has a molecular weight of 508.57 g/mol, XLogP of 4.15, 8 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)-9-(3-hydroxypropoxy)-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-ol is sourced from PubChem (CID 162941550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).