(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H13NO3 — CID 866454

IUPAC(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(O)c1
InChIInChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1-5,8,11-12,16H,6-7H2/t11-,12-/m1/s1
InChIKeyHJTWRIKWSRJBGH-VXGBXAGGSA-N
MW243.26 g/mol
LogP1.85
Rot. Bonds1

About (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 866454) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID866454
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(O)c1
InChIInChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1-5,8,11-12,16H,6-7H2/t11-,12-/m1/s1
InChIKeyHJTWRIKWSRJBGH-VXGBXAGGSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
2-(3-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 139637939
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 64782040
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11896551
(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 92538837
(1R,2S,6S,7R,8S,10S)-4-(3-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143174
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098854
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
CID 63652638
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 866454) is (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(O)c1.
What is the InChIKey of (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HJTWRIKWSRJBGH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H13NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1-5,8,11-12,16H,6-7H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 243.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 866454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).