(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol

C24H43NO — CID 10689977

IUPAC(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol
SMILESCC(C)=CCC/C(C)=C/CCCN1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C24H43NO/c1-19(2)10-9-12-20(3)11-7-8-16-25-17-14-21-23(4,5)22(26)13-15-24(21,6)18-25/h10-11,21-22,26H,7-9,12-18H2,1-6H3/b20-11+/t21-,22-,24+/m0/s1
InChIKeyXPAVEAFHECYFMX-WFHBFMCOSA-N
MW361.61 g/mol
LogP5.97
Rot. Bonds7

About (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol

(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol (PubChem CID 10689977) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol
PubChem CID10689977
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol
SMILESCC(C)=CCC/C(C)=C/CCCN1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C24H43NO/c1-19(2)10-9-12-20(3)11-7-8-16-25-17-14-21-23(4,5)22(26)13-15-24(21,6)18-25/h10-11,21-22,26H,7-9,12-18H2,1-6H3/b20-11+/t21-,22-,24+/m0/s1
InChIKeyXPAVEAFHECYFMX-WFHBFMCOSA-N
XLogP5.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.97
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'}

Analyze (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol?
The IUPAC name of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol (CID 10689977) is (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol is CC(C)=CCC/C(C)=C/CCCN1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol?
The InChIKey is XPAVEAFHECYFMX-WFHBFMCOSA-N. The full InChI is InChI=1S/C24H43NO/c1-19(2)10-9-12-20(3)11-7-8-16-25-17-14-21-23(4,5)22(26)13-15-24(21,6)18-25/h10-11,21-22,26H,7-9,12-18H2,1-6H3/b20-11+/t21-,22-,24+/m0/s1.
What are the key properties of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol?
(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol has a molecular weight of 361.61 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10689977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).