(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H23NO5 — CID 31573196

IUPAC(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H23NO5/c1-2-24-14-7-9-15(10-8-14)25-12-13(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h3-4,7-10,13,16-17,21H,2,5-6,11-12H2,1H3/t13-,16+,17+/m1/s1
InChIKeyVDSMPBBTWGCCGH-COXVUDFISA-N
MW345.40 g/mol
LogP1.78
Rot. Bonds7

About (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 31573196) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID31573196
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H23NO5/c1-2-24-14-7-9-15(10-8-14)25-12-13(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h3-4,7-10,13,16-17,21H,2,5-6,11-12H2,1H3/t13-,16+,17+/m1/s1
InChIKeyVDSMPBBTWGCCGH-COXVUDFISA-N
XLogP1.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124744093
(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
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
(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
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
(3R)-1-[(2S)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-2,5-dione
CID 51513036
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10454420
(3aR,7aR)-2-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129420701
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 31573196) is (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VDSMPBBTWGCCGH-COXVUDFISA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-24-14-7-9-15(10-8-14)25-12-13(21)11-20-18(22)16-5-3-4-6-17(16)19(20)23/h3-4,7-10,13,16-17,21H,2,5-6,11-12H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 31573196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).