(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol

C27H33F2NO3 — CID 54512027

IUPAC(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol
SMILESOC1(c2ccc(F)cc2)CC[C@@H]2CN(CCCC3(c4ccc(F)cc4)OCCO3)CC[C@H]2C1
InChIInChI=1S/C27H33F2NO3/c28-24-6-2-22(3-7-24)26(31)13-10-21-19-30(15-11-20(21)18-26)14-1-12-27(32-16-17-33-27)23-4-8-25(29)9-5-23/h2-9,20-21,31H,1,10-19H2/t20-,21+,26?/m0/s1
InChIKeyYJUPFHMPYDINAR-IEDSLXKASA-N
MW457.56 g/mol
LogP4.95
Rot. Bonds6

About (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol

(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol (PubChem CID 54512027) has the molecular formula C27H33F2NO3 and a molecular weight of 457.56 g/mol. Its IUPAC name is (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol
PubChem CID54512027
Molecular FormulaC27H33F2NO3
Molecular Weight457.56 g/mol
Exact Mass457.24
IUPAC Name(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol
SMILESOC1(c2ccc(F)cc2)CC[C@@H]2CN(CCCC3(c4ccc(F)cc4)OCCO3)CC[C@H]2C1
InChIInChI=1S/C27H33F2NO3/c28-24-6-2-22(3-7-24)26(31)13-10-21-19-30(15-11-20(21)18-26)14-1-12-27(32-16-17-33-27)23-4-8-25(29)9-5-23/h2-9,20-21,31H,1,10-19H2/t20-,21+,26?/m0/s1
InChIKeyYJUPFHMPYDINAR-IEDSLXKASA-N
XLogP4.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol?
The IUPAC name of (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol (CID 54512027) is (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol.
What is the SMILES notation for (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol?
The canonical SMILES for (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol is OC1(c2ccc(F)cc2)CC[C@@H]2CN(CCCC3(c4ccc(F)cc4)OCCO3)CC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol?
The InChIKey is YJUPFHMPYDINAR-IEDSLXKASA-N. The full InChI is InChI=1S/C27H33F2NO3/c28-24-6-2-22(3-7-24)26(31)13-10-21-19-30(15-11-20(21)18-26)14-1-12-27(32-16-17-33-27)23-4-8-25(29)9-5-23/h2-9,20-21,31H,1,10-19H2/t20-,21+,26?/m0/s1.
What are the key properties of (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol?
(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol has a molecular weight of 457.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol is sourced from PubChem (CID 54512027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).