(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H17NO4 — CID 11243162

IUPAC(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(c3ccc(O)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H17NO4/c1-15-11-7-8-12(21-11)16(15,2)14(20)17(13(15)19)9-3-5-10(18)6-4-9/h3-6,11-12,18H,7-8H2,1-2H3/t11-,12+,15+,16-
InChIKeyKOLGDSSFKVFNBK-CRJCFHLZSA-N
MW287.31 g/mol
LogP1.84
Rot. Bonds1

About (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11243162) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11243162
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(c3ccc(O)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H17NO4/c1-15-11-7-8-12(21-11)16(15,2)14(20)17(13(15)19)9-3-5-10(18)6-4-9/h3-6,11-12,18H,7-8H2,1-2H3/t11-,12+,15+,16-
InChIKeyKOLGDSSFKVFNBK-CRJCFHLZSA-N
XLogP1.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
1,5-dimethyl-3-(4-methylphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 117061263
2-(4-hydroxyphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430852
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 134143387
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078
3-hydroxy-1-(4-hydroxyphenyl)-4,4-dimethylpyrrolidin-2-one
CID 11736175
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
1-(4-hydroxyphenyl)-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
CID 58577743
(15R,19R)-17-(4-hydroxyphenyl)-15-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1344759
1,6-bis(4-hydroxyphenyl)-3,8-dimethyl-1,6-diazaspiro[4.4]nonane-2,7-dione
CID 19835312
5,6-dibromo-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3114403

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 11243162) is (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)N(c3ccc(O)cc3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KOLGDSSFKVFNBK-CRJCFHLZSA-N. The full InChI is InChI=1S/C16H17NO4/c1-15-11-7-8-12(21-11)16(15,2)14(20)17(13(15)19)9-3-5-10(18)6-4-9/h3-6,11-12,18H,7-8H2,1-2H3/t11-,12+,15+,16-.
What are the key properties of (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 287.31 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11243162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).