8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol

C17H25NO — CID 166865030

IUPAC8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol
SMILESCC1C=CC2CC(O)N(C)CC2C1C1C=CC=CC1
InChIInChI=1S/C17H25NO/c1-12-8-9-14-10-16(19)18(2)11-15(14)17(12)13-6-4-3-5-7-13/h3-6,8-9,12-17,19H,7,10-11H2,1-2H3
InChIKeyHGOOQAPRWUVVPU-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.83
Rot. Bonds1

About 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol

8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol (PubChem CID 166865030) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol.

Molecular Properties

Compound Name8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol
PubChem CID166865030
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol
SMILESCC1C=CC2CC(O)N(C)CC2C1C1C=CC=CC1
InChIInChI=1S/C17H25NO/c1-12-8-9-14-10-16(19)18(2)11-15(14)17(12)13-6-4-3-5-7-13/h3-6,8-9,12-17,19H,7,10-11H2,1-2H3
InChIKeyHGOOQAPRWUVVPU-UHFFFAOYSA-N
XLogP2.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol?
The IUPAC name of 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol (CID 166865030) is 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol.
What is the SMILES notation for 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol?
The canonical SMILES for 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol is CC1C=CC2CC(O)N(C)CC2C1C1C=CC=CC1.
What is the InChIKey of 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol?
The InChIKey is HGOOQAPRWUVVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12-8-9-14-10-16(19)18(2)11-15(14)17(12)13-6-4-3-5-7-13/h3-6,8-9,12-17,19H,7,10-11H2,1-2H3.
What are the key properties of 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol?
8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol has a molecular weight of 259.39 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-2,4-dien-1-yl-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-isoquinolin-3-ol is sourced from PubChem (CID 166865030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).