1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C23H26ClNO4 — CID 172665420

IUPAC1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H26ClNO4/c24-19-2-1-3-20(11-19)29-22-10-18-13-25(12-17(18)9-21(22)27)23(28)8-15-4-6-16(14-26)7-5-15/h1-7,11,17-18,21-22,26-27H,8-10,12-14H2/t17-,18+,21+,22+/m0/s1
InChIKeyDPLWVRIPWVTQAS-XHIHJMKYSA-N
MW415.92 g/mol
LogP3.05
Rot. Bonds5

About 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 172665420) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID172665420
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H26ClNO4/c24-19-2-1-3-20(11-19)29-22-10-18-13-25(12-17(18)9-21(22)27)23(28)8-15-4-6-16(14-26)7-5-15/h1-7,11,17-18,21-22,26-27H,8-10,12-14H2/t17-,18+,21+,22+/m0/s1
InChIKeyDPLWVRIPWVTQAS-XHIHJMKYSA-N
XLogP3.05
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(dimethylamino)ethanone;formic acid
CID 172912657
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 172670290
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-ethoxy-2-methylpropan-1-one
CID 172669628
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 172665660
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172660080
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
CID 172912751
1-[4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]thiophen-2-yl]ethanone
CID 172660804
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172668449
(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661811
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912552
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-[2-(2-methoxyphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172667617
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (CID 172665420) is 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is O=C(Cc1ccc(CO)cc1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is DPLWVRIPWVTQAS-XHIHJMKYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c24-19-2-1-3-20(11-19)29-22-10-18-13-25(12-17(18)9-21(22)27)23(28)8-15-4-6-16(14-26)7-5-15/h1-7,11,17-18,21-22,26-27H,8-10,12-14H2/t17-,18+,21+,22+/m0/s1.
What are the key properties of 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 415.92 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 172665420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).