methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid

C37H60NO6P — CID 159478414

About methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid

methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid (PubChem CID 159478414) has the molecular formula C37H60NO6P and a molecular weight of 645.86 g/mol. Its IUPAC name is methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid.

Molecular Properties

• Compound Name: methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid
• PubChem CID: 159478414
• Molecular Formula: C37H60NO6P
• Molecular Weight: 645.86 g/mol
• Exact Mass: 645.42
• IUPAC Name: methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)NCCCCCCOP(C)(=O)O)c(C)c(C)c2O1
• InChI: InChI=1S/C37H60NO6P/c1-27(2)17-14-18-28(3)19-15-20-29(4)21-16-23-37(8)24-22-33-32(7)34(30(5)31(6)35(33)44-37)43-36(39)38-25-12-10-11-13-26-42-45(9,40)41/h17,19,21H,10-16,18,20,22-26H2,1-9H3,(H,38,39)(H,40,41)/b28-19+,29-21+/t37-/m1/s1
• InChIKey: BRRVBKFZGJSUBO-OMPTZAJASA-N
• XLogP: 10.38
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.86
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid (CID 159478414) is methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid.

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

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

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

The InChIKey is BRRVBKFZGJSUBO-OMPTZAJASA-N. The full InChI is InChI=1S/C37H60NO6P/c1-27(2)17-14-18-28(3)19-15-20-29(4)21-16-23-37(8)24-22-33-32(7)34(30(5)31(6)35(33)44-37)43-36(39)38-25-12-10-11-13-26-42-45(9,40)41/h17,19,21H,10-16,18,20,22-26H2,1-9H3,(H,38,39)(H,40,41)/b28-19+,29-21+/t37-/m1/s1.

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

methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid has a molecular weight of 645.86 g/mol, XLogP of 10.38, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxycarbonylamino]hexoxy]phosphinic acid is sourced from PubChem (CID 159478414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).