(2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol

C29H49N3O2 — CID 154720105

About (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol

(2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol (PubChem CID 154720105) has the molecular formula C29H49N3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
• PubChem CID: 154720105
• Molecular Formula: C29H49N3O2
• Molecular Weight: 471.73 g/mol
• Exact Mass: 471.38
• IUPAC Name: (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
• SMILES: CCCCCCCCCCCCCCCC[C@]1(C)CCc2c(CN=[N+]=[N-])c(O)c(C)c(C)c2O1
• InChI: InChI=1S/C29H49N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(4)21-19-25-26(22-31-32-30)27(33)23(2)24(3)28(25)34-29/h33H,5-22H2,1-4H3/t29-/m1/s1
• InChIKey: HNEKEAYVFSNICU-GDLZYMKVSA-N
• XLogP: 9.77
• TPSA: 78.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.73
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?

The IUPAC name of (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol (CID 154720105) is (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol.

What is the SMILES notation for (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?

The canonical SMILES for (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol is CCCCCCCCCCCCCCCC[C@]1(C)CCc2c(CN=[N+]=[N-])c(O)c(C)c(C)c2O1.

What is the InChIKey of (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?

The InChIKey is HNEKEAYVFSNICU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H49N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(4)21-19-25-26(22-31-32-30)27(33)23(2)24(3)28(25)34-29/h33H,5-22H2,1-4H3/t29-/m1/s1.

What are the key properties of (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol?

(2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol has a molecular weight of 471.73 g/mol, XLogP of 9.77, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(azidomethyl)-2-hexadecyl-2,7,8-trimethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 154720105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).