1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C36H39NO4 — CID 102492151

About 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 102492151) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
• PubChem CID: 102492151
• Molecular Formula: C36H39NO4
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.29
• IUPAC Name: 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
• SMILES: Cc1ccc(N2CCC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C32)cc1
• InChI: InChI=1S/C36H39NO4/c1-27-17-19-31(20-18-27)37-22-21-32-34(37)36(40-25-30-15-9-4-10-16-30)35(39-24-29-13-7-3-8-14-29)33(41-32)26-38-23-28-11-5-2-6-12-28/h2-20,32-36H,21-26H2,1H3
• InChIKey: BGYPGGVWQGWMHO-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?

The IUPAC name of 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 102492151) is 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

What is the SMILES notation for 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?

The canonical SMILES for 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1ccc(N2CCC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C32)cc1.

What is the InChIKey of 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?

The InChIKey is BGYPGGVWQGWMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-27-17-19-31(20-18-27)37-22-21-32-34(37)36(40-25-30-15-9-4-10-16-30)35(39-24-29-13-7-3-8-14-29)33(41-32)26-38-23-28-11-5-2-6-12-28/h2-20,32-36H,21-26H2,1H3.

What are the key properties of 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?

1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 549.71 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 102492151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).