[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate

C36H49NO3 — CID 46230222

About [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate

[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate (PubChem CID 46230222) has the molecular formula C36H49NO3 and a molecular weight of 543.79 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate
• PubChem CID: 46230222
• Molecular Formula: C36H49NO3
• Molecular Weight: 543.79 g/mol
• Exact Mass: 543.37
• IUPAC Name: [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)Nc3ccccc3)c(C)c(C)c2O1
• InChI: InChI=1S/C36H49NO3/c1-25(2)15-12-16-26(3)17-13-18-27(4)19-14-23-36(8)24-22-32-30(7)33(28(5)29(6)34(32)40-36)39-35(38)37-31-20-10-9-11-21-31/h9-11,15,17,19-21H,12-14,16,18,22-24H2,1-8H3,(H,37,38)/b26-17+,27-19+/t36-/m1/s1
• InChIKey: AAQWHYYFTFXMGZ-OBLTYBGXSA-N
• XLogP: 10.51
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate?

The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate (CID 46230222) is [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate.

What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate?

The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)Nc3ccccc3)c(C)c(C)c2O1.

What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate?

The InChIKey is AAQWHYYFTFXMGZ-OBLTYBGXSA-N. The full InChI is InChI=1S/C36H49NO3/c1-25(2)15-12-16-26(3)17-13-18-27(4)19-14-23-36(8)24-22-32-30(7)33(28(5)29(6)34(32)40-36)39-35(38)37-31-20-10-9-11-21-31/h9-11,15,17,19-21H,12-14,16,18,22-24H2,1-8H3,(H,37,38)/b26-17+,27-19+/t36-/m1/s1.

What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate?

[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate has a molecular weight of 543.79 g/mol, XLogP of 10.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-phenylcarbamate is sourced from PubChem (CID 46230222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).