(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H23NO6 — CID 51642295

IUPAC(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO6/c21-13(8-20-18(22)14-3-1-2-4-15(14)19(20)23)10-24-9-12-5-6-16-17(7-12)26-11-25-16/h5-7,13-15,21H,1-4,8-11H2/t13-,14-,15+/m1/s1
InChIKeyVSVBJGOGDBZTSQ-KFWWJZLASA-N
MW361.39 g/mol
LogP1.47
Rot. Bonds6

About (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 51642295) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID51642295
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO6/c21-13(8-20-18(22)14-3-1-2-4-15(14)19(20)23)10-24-9-12-5-6-16-17(7-12)26-11-25-16/h5-7,13-15,21H,1-4,8-11H2/t13-,14-,15+/m1/s1
InChIKeyVSVBJGOGDBZTSQ-KFWWJZLASA-N
XLogP1.47
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 42896084
1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
CID 47035072
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 46515418
2-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-4-phenylphthalazin-1-one
CID 36524382
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 51642295) is (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VSVBJGOGDBZTSQ-KFWWJZLASA-N. The full InChI is InChI=1S/C19H23NO6/c21-13(8-20-18(22)14-3-1-2-4-15(14)19(20)23)10-24-9-12-5-6-16-17(7-12)26-11-25-16/h5-7,13-15,21H,1-4,8-11H2/t13-,14-,15+/m1/s1.
What are the key properties of (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 361.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 51642295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).