(6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol

C26H49NO — CID 10763053

About (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol

(6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 10763053) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
• PubChem CID: 10763053
• Molecular Formula: C26H49NO
• Molecular Weight: 391.68 g/mol
• Exact Mass: 391.38
• IUPAC Name: (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
• SMILES: CCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
• InChI: InChI=1S/C26H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-21-18-23-25(2,3)24(28)17-19-26(23,4)22-27/h18,24,28H,5-17,19-22H2,1-4H3/t24-,26+/m0/s1
• InChIKey: GJDIFNWXHFMAAR-AZGAKELHSA-N
• XLogP: 7.12
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.68
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?

The IUPAC name of (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (CID 10763053) is (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.

What is the SMILES notation for (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?

The canonical SMILES for (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is CCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1.

What is the InChIKey of (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?

The InChIKey is GJDIFNWXHFMAAR-AZGAKELHSA-N. The full InChI is InChI=1S/C26H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-21-18-23-25(2,3)24(28)17-19-26(23,4)22-27/h18,24,28H,5-17,19-22H2,1-4H3/t24-,26+/m0/s1.

What are the key properties of (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?

(6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 391.68 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8aS)-5,5,8a-trimethyl-2-tetradecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10763053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).