(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

C18H25NO2 — CID 40823192

IUPAC(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESC=CCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1
InChIInChI=1S/C18H25NO2/c1-2-13-21-15-8-6-14(7-9-15)17-16-5-3-4-10-18(16,20)11-12-19-17/h2,6-9,16-17,19-20H,1,3-5,10-13H2/t16-,17+,18+/m1/s1
InChIKeyIZIPJUDDGSBLQV-SQNIBIBYSA-N
MW287.40 g/mol
LogP3.21
Rot. Bonds4

About (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol

(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (PubChem CID 40823192) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
PubChem CID40823192
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
SMILESC=CCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1
InChIInChI=1S/C18H25NO2/c1-2-13-21-15-8-6-14(7-9-15)17-16-5-3-4-10-18(16,20)11-12-19-17/h2,6-9,16-17,19-20H,1,3-5,10-13H2/t16-,17+,18+/m1/s1
InChIKeyIZIPJUDDGSBLQV-SQNIBIBYSA-N
XLogP3.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The IUPAC name of (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol (CID 40823192) is (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is C=CCOc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1.
What is the InChIKey of (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
The InChIKey is IZIPJUDDGSBLQV-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-13-21-15-8-6-14(7-9-15)17-16-5-3-4-10-18(16,20)11-12-19-17/h2,6-9,16-17,19-20H,1,3-5,10-13H2/t16-,17+,18+/m1/s1.
What are the key properties of (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol?
(1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol has a molecular weight of 287.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-1-(4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 40823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).