[2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate

C47H66N2O8 — CID 152780403

About [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate

[2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate (PubChem CID 152780403) has the molecular formula C47H66N2O8 and a molecular weight of 787.05 g/mol. Its IUPAC name is [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate
• PubChem CID: 152780403
• Molecular Formula: C47H66N2O8
• Molecular Weight: 787.05 g/mol
• Exact Mass: 786.48
• IUPAC Name: [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)OC(C)CC(COC(=O)c1cccnc1)OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C47H66N2O8/c1-31(2)15-10-16-32(3)17-11-18-33(4)19-12-23-47(9)24-22-41-37(8)42(35(6)36(7)43(41)57-47)56-46(52)54-34(5)27-40(55-45(51)39-21-14-26-49-29-39)30-53-44(50)38-20-13-25-48-28-38/h13-14,20-21,25-26,28-29,31-34,40H,10-12,15-19,22-24,27,30H2,1-9H3
• InChIKey: KTVZDLBMNMUTCC-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 123.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.05
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate?

The IUPAC name of [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate (CID 152780403) is [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate.

What is the SMILES notation for [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate?

The canonical SMILES for [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate is Cc1c(C)c2c(c(C)c1OC(=O)OC(C)CC(COC(=O)c1cccnc1)OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate?

The InChIKey is KTVZDLBMNMUTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N2O8/c1-31(2)15-10-16-32(3)17-11-18-33(4)19-12-23-47(9)24-22-41-37(8)42(35(6)36(7)43(41)57-47)56-46(52)54-34(5)27-40(55-45(51)39-21-14-26-49-29-39)30-53-44(50)38-20-13-25-48-28-38/h13-14,20-21,25-26,28-29,31-34,40H,10-12,15-19,22-24,27,30H2,1-9H3.

What are the key properties of [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate?

[2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate has a molecular weight of 787.05 g/mol, XLogP of 11.30, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(pyridine-3-carbonyloxy)-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyloxy]pentyl] pyridine-3-carboxylate is sourced from PubChem (CID 152780403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).