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

C30H57NO — CID 10694745

IUPAC(6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C30H57NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-25-22-27-29(2,3)28(32)21-23-30(27,4)26-31/h22,28,32H,5-21,23-26H2,1-4H3/t28-,30+/m0/s1
InChIKeyQHWWHLXUJBNTJR-MFMCTBQISA-N
MW447.79 g/mol
LogP8.68
Rot. Bonds17

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

(6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 10694745) has the molecular formula C30H57NO and a molecular weight of 447.79 g/mol. Its IUPAC name is (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
PubChem CID10694745
Molecular FormulaC30H57NO
Molecular Weight447.79 g/mol
Exact Mass447.44
IUPAC Name(6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C30H57NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-25-22-27-29(2,3)28(32)21-23-30(27,4)26-31/h22,28,32H,5-21,23-26H2,1-4H3/t28-,30+/m0/s1
InChIKeyQHWWHLXUJBNTJR-MFMCTBQISA-N
XLogP8.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The IUPAC name of (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol (CID 10694745) is (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is CCCCCCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
The InChIKey is QHWWHLXUJBNTJR-MFMCTBQISA-N. The full InChI is InChI=1S/C30H57NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-25-22-27-29(2,3)28(32)21-23-30(27,4)26-31/h22,28,32H,5-21,23-26H2,1-4H3/t28-,30+/m0/s1.
What are the key properties of (6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol?
(6S,8aS)-5,5,8a-trimethyl-2-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 447.79 g/mol, XLogP of 8.68, 17 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-octadecyl-3,6,7,8-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10694745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).