(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C20H25NO5 — CID 98421926

IUPAC(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1OCC
InChIInChI=1S/C20H25NO5/c1-3-24-13-6-5-12(11-16(13)25-4-2)9-10-21-19(22)17-14-7-8-15(26-14)18(17)20(21)23/h5-6,11,14-15,17-18H,3-4,7-10H2,1-2H3/t14-,15-,17-,18+/m1/s1
InChIKeyJFSDGUHUVNAULE-AHCXZYCDSA-N
MW359.42 g/mol
LogP2.19
Rot. Bonds7

About (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98421926) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98421926
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1OCC
InChIInChI=1S/C20H25NO5/c1-3-24-13-6-5-12(11-16(13)25-4-2)9-10-21-19(22)17-14-7-8-15(26-14)18(17)20(21)23/h5-6,11,14-15,17-18H,3-4,7-10H2,1-2H3/t14-,15-,17-,18+/m1/s1
InChIKeyJFSDGUHUVNAULE-AHCXZYCDSA-N
XLogP2.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98421926) is (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCOc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1OCC.
What is the InChIKey of (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JFSDGUHUVNAULE-AHCXZYCDSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-24-13-6-5-12(11-16(13)25-4-2)9-10-21-19(22)17-14-7-8-15(26-14)18(17)20(21)23/h5-6,11,14-15,17-18H,3-4,7-10H2,1-2H3/t14-,15-,17-,18+/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 359.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-[2-(3,4-diethoxyphenyl)ethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98421926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).