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

C20H25NO4 — CID 51642300

IUPAC(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)c1ccccc1OC[C@H](O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H25NO4/c1-13(2)15-7-5-6-10-18(15)25-12-14(22)11-21-19(23)16-8-3-4-9-17(16)20(21)24/h3-7,10,13-14,16-17,22H,8-9,11-12H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyNWOPXYWEFHYWKR-OIISXLGYSA-N
MW343.42 g/mol
LogP2.50
Rot. Bonds6

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

(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51642300) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51642300
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)c1ccccc1OC[C@H](O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H25NO4/c1-13(2)15-7-5-6-10-18(15)25-12-14(22)11-21-19(23)16-8-3-4-9-17(16)20(21)24/h3-7,10,13-14,16-17,22H,8-9,11-12H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyNWOPXYWEFHYWKR-OIISXLGYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.50
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

3-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-1-methylimidazolidine-2,4-dione
CID 18086840
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
(5R)-3-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570355
(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
(8aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 52541592
3,3-diethyl-1-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 42947875
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
5,5-diethyl-3-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]imidazolidine-2,4-dione
CID 18086989
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10454420
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 7125674
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51642300) is (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)c1ccccc1OC[C@H](O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NWOPXYWEFHYWKR-OIISXLGYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13(2)15-7-5-6-10-18(15)25-12-14(22)11-21-19(23)16-8-3-4-9-17(16)20(21)24/h3-7,10,13-14,16-17,22H,8-9,11-12H2,1-2H3/t14-,16-,17+/m1/s1.
What are the key properties of (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 343.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).