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

C21H17NO5 — CID 11559597

IUPAC(3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C(c2ccc(O)cc2)=C1c1ccc(O)cc1
InChIInChI=1S/C21H17NO5/c1-22-20(25)16-17(21(22)26)19-15(11-4-8-13(24)9-5-11)14(18(16)27-19)10-2-6-12(23)7-3-10/h2-9,16-19,23-24H,1H3/t16-,17+,18+,19-
InChIKeyQMSLDDDUADQJHZ-SEXKYXSUSA-N
MW363.37 g/mol
LogP2.02
Rot. Bonds2

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

(3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11559597) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11559597
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C(c2ccc(O)cc2)=C1c1ccc(O)cc1
InChIInChI=1S/C21H17NO5/c1-22-20(25)16-17(21(22)26)19-15(11-4-8-13(24)9-5-11)14(18(16)27-19)10-2-6-12(23)7-3-10/h2-9,16-19,23-24H,1H3/t16-,17+,18+,19-
InChIKeyQMSLDDDUADQJHZ-SEXKYXSUSA-N
XLogP2.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 11559597) is (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C(c2ccc(O)cc2)=C1c1ccc(O)cc1.
What is the InChIKey of (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QMSLDDDUADQJHZ-SEXKYXSUSA-N. The full InChI is InChI=1S/C21H17NO5/c1-22-20(25)16-17(21(22)26)19-15(11-4-8-13(24)9-5-11)14(18(16)27-19)10-2-6-12(23)7-3-10/h2-9,16-19,23-24H,1H3/t16-,17+,18+,19-.
What are the key properties of (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 363.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-5,6-bis(4-hydroxyphenyl)-2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11559597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).