13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

C32H21NO7 — CID 2887530

About 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (PubChem CID 2887530) has the molecular formula C32H21NO7 and a molecular weight of 531.52 g/mol. Its IUPAC name is 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

Molecular Properties

• Compound Name: 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
• PubChem CID: 2887530
• Molecular Formula: C32H21NO7
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.13
• IUPAC Name: 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
• SMILES: COc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccccn1
• InChI: InChI=1S/C32H21NO7/c1-36-22-14-13-18(16-19(22)17-37-25-12-6-7-15-33-25)26-27-29(20-8-2-4-10-23(20)38-31(27)34)40-30-21-9-3-5-11-24(21)39-32(35)28(26)30/h2-16,26H,17H2,1H3
• InChIKey: ATLCNWVSUIUOPI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 101.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

The IUPAC name of 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (CID 2887530) is 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

What is the SMILES notation for 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

The canonical SMILES for 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is COc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccccn1.

What is the InChIKey of 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

The InChIKey is ATLCNWVSUIUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NO7/c1-36-22-14-13-18(16-19(22)17-37-25-12-6-7-15-33-25)26-27-29(20-8-2-4-10-23(20)38-31(27)34)40-30-21-9-3-5-11-24(21)39-32(35)28(26)30/h2-16,26H,17H2,1H3.

What are the key properties of 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?

13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione has a molecular weight of 531.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl]-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is sourced from PubChem (CID 2887530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).