[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone

C22H25NO4 — CID 133114354

IUPAC[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccccc1OCc1ccccc1)N1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H25NO4/c24-19-10-16-12-23(13-17(16)11-20(19)25)22(26)18-8-4-5-9-21(18)27-14-15-6-2-1-3-7-15/h1-9,16-17,19-20,24-25H,10-14H2/t16-,17+,19-,20-/m1/s1
InChIKeyJCEMRJNMVAWFLH-PIKOESSRSA-N
MW367.45 g/mol
LogP2.47
Rot. Bonds4

About [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone

[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone (PubChem CID 133114354) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
PubChem CID133114354
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccccc1OCc1ccccc1)N1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H25NO4/c24-19-10-16-12-23(13-17(16)11-20(19)25)22(26)18-8-4-5-9-21(18)27-14-15-6-2-1-3-7-15/h1-9,16-17,19-20,24-25H,10-14H2/t16-,17+,19-,20-/m1/s1
InChIKeyJCEMRJNMVAWFLH-PIKOESSRSA-N
XLogP2.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 172655427
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
2-phenylmethoxybenzoyl chloride
CID 10999355
[2-[(4-chlorophenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561822
[2-[(4-fluorophenyl)methoxy]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878351
(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 72912891
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-prop-2-enoxyphenyl)methanone
CID 90649891
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone (CID 133114354) is [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone is O=C(c1ccccc1OCc1ccccc1)N1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone?
The InChIKey is JCEMRJNMVAWFLH-PIKOESSRSA-N. The full InChI is InChI=1S/C22H25NO4/c24-19-10-16-12-23(13-17(16)11-20(19)25)22(26)18-8-4-5-9-21(18)27-14-15-6-2-1-3-7-15/h1-9,16-17,19-20,24-25H,10-14H2/t16-,17+,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone?
[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 133114354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).