(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H21NO4 — CID 124744093

IUPAC(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C18H21NO4/c1-12-6-8-14(9-7-12)23-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-3,6-9,13,15-16,20H,4-5,10-11H2,1H3/t13-,15-,16-/m1/s1
InChIKeyZJYYAQINSFOXJZ-FVQBIDKESA-N
MW315.37 g/mol
LogP1.69
Rot. Bonds5

About (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124744093) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID124744093
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C18H21NO4/c1-12-6-8-14(9-7-12)23-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-3,6-9,13,15-16,20H,4-5,10-11H2,1H3/t13-,15-,16-/m1/s1
InChIKeyZJYYAQINSFOXJZ-FVQBIDKESA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51642300
(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1366141
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830
(8aS)-2-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94797589
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 124744093) is (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZJYYAQINSFOXJZ-FVQBIDKESA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-6-8-14(9-7-12)23-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-3,6-9,13,15-16,20H,4-5,10-11H2,1H3/t13-,15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124744093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).