(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C15H15NO5 — CID 23395064

IUPAC(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@@H]3O2)cc1O
InChIInChI=1S/C15H15NO5/c1-20-9-3-2-7(6-8(9)17)16-14(18)12-10-4-5-11(21-10)13(12)15(16)19/h2-3,6,10-13,17H,4-5H2,1H3/t10-,11+,12-,13+
InChIKeyZYXSVFDFSCLIQC-MPZDIEGVSA-N
MW289.29 g/mol
LogP1.07
Rot. Bonds2

About (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 23395064) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID23395064
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@@H]3O2)cc1O
InChIInChI=1S/C15H15NO5/c1-20-9-3-2-7(6-8(9)17)16-14(18)12-10-4-5-11(21-10)13(12)15(16)19/h2-3,6,10-13,17H,4-5H2,1H3/t10-,11+,12-,13+
InChIKeyZYXSVFDFSCLIQC-MPZDIEGVSA-N
XLogP1.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 23395064) is (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@@H]3O2)cc1O.
What is the InChIKey of (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZYXSVFDFSCLIQC-MPZDIEGVSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-9-3-2-7(6-8(9)17)16-14(18)12-10-4-5-11(21-10)13(12)15(16)19/h2-3,6,10-13,17H,4-5H2,1H3/t10-,11+,12-,13+.
What are the key properties of (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 289.29 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-(3-hydroxy-4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 23395064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).