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

C37H51NO3 — CID 46230278

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

[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate (PubChem CID 46230278) has the molecular formula C37H51NO3 and a molecular weight of 557.82 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-benzylcarbamate.

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-benzylcarbamate
• PubChem CID: 46230278
• Molecular Formula: C37H51NO3
• Molecular Weight: 557.82 g/mol
• Exact Mass: 557.39
• 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-benzylcarbamate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)NCc3ccccc3)c(C)c(C)c2O1
• InChI: InChI=1S/C37H51NO3/c1-26(2)15-12-16-27(3)17-13-18-28(4)19-14-23-37(8)24-22-33-31(7)34(29(5)30(6)35(33)41-37)40-36(39)38-25-32-20-10-9-11-21-32/h9-11,15,17,19-21H,12-14,16,18,22-25H2,1-8H3,(H,38,39)/b27-17+,28-19+/t37-/m1/s1
• InChIKey: YHODGNNKRKVZCM-WJORMXFUSA-N
• XLogP: 10.18
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	10.18
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-benzylcarbamate?

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-benzylcarbamate (CID 46230278) is [(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate.

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-benzylcarbamate?

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-benzylcarbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)NCc3ccccc3)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-benzylcarbamate?

The InChIKey is YHODGNNKRKVZCM-WJORMXFUSA-N. The full InChI is InChI=1S/C37H51NO3/c1-26(2)15-12-16-27(3)17-13-18-28(4)19-14-23-37(8)24-22-33-31(7)34(29(5)30(6)35(33)41-37)40-36(39)38-25-32-20-10-9-11-21-32/h9-11,15,17,19-21H,12-14,16,18,22-25H2,1-8H3,(H,38,39)/b27-17+,28-19+/t37-/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-benzylcarbamate?

[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate has a molecular weight of 557.82 g/mol, XLogP of 10.18, 12 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-benzylcarbamate is sourced from PubChem (CID 46230278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).