(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol

C20H29NO2 — CID 22818575

IUPAC(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
SMILESOc1cccc([C@@]23CCN(CC4CCC4)C[C@@H]2CCC(O)C3)c1
InChIInChI=1S/C20H29NO2/c22-18-6-2-5-16(11-18)20-9-10-21(13-15-3-1-4-15)14-17(20)7-8-19(23)12-20/h2,5-6,11,15,17,19,22-23H,1,3-4,7-10,12-14H2/t17-,19?,20-/m0/s1
InChIKeyITOALQJWKINIDZ-SPFPWHRZSA-N
MW315.46 g/mol
LogP3.30
Rot. Bonds3

About (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol

(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol (PubChem CID 22818575) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
PubChem CID22818575
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
SMILESOc1cccc([C@@]23CCN(CC4CCC4)C[C@@H]2CCC(O)C3)c1
InChIInChI=1S/C20H29NO2/c22-18-6-2-5-16(11-18)20-9-10-21(13-15-3-1-4-15)14-17(20)7-8-19(23)12-20/h2,5-6,11,15,17,19,22-23H,1,3-4,7-10,12-14H2/t17-,19?,20-/m0/s1
InChIKeyITOALQJWKINIDZ-SPFPWHRZSA-N
XLogP3.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol?
The IUPAC name of (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol (CID 22818575) is (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol.
What is the SMILES notation for (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol?
The canonical SMILES for (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol is Oc1cccc([C@@]23CCN(CC4CCC4)C[C@@H]2CCC(O)C3)c1.
What is the InChIKey of (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol?
The InChIKey is ITOALQJWKINIDZ-SPFPWHRZSA-N. The full InChI is InChI=1S/C20H29NO2/c22-18-6-2-5-16(11-18)20-9-10-21(13-15-3-1-4-15)14-17(20)7-8-19(23)12-20/h2,5-6,11,15,17,19,22-23H,1,3-4,7-10,12-14H2/t17-,19?,20-/m0/s1.
What are the key properties of (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol?
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol has a molecular weight of 315.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol is sourced from PubChem (CID 22818575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).