5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C11H15NO5 — CID 156841483

IUPAC5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C11H15NO5/c1-12-10(13)4-5(11(12)14)7-9(16-3)8(15-2)6(4)17-7/h4-9H,1-3H3
InChIKeyVJRREROIJLALQN-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.97
Rot. Bonds2

About 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 156841483) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID156841483
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C11H15NO5/c1-12-10(13)4-5(11(12)14)7-9(16-3)8(15-2)6(4)17-7/h4-9H,1-3H3
InChIKeyVJRREROIJLALQN-UHFFFAOYSA-N
XLogP-0.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

4,7-Epoxy-2-methyl-2,3,3A,4,5,6,7,7A-octahydro-1H-isoindole-1,3-dione
CID 251544
Hexahydro-3h-2,6-epoxyoxireno[2,3-f]isoindole-3,5(4h)-dione
CID 143672229
(4S,7R)-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 68248557
2-[(3aR,4R,5S,6R,7S,7aS)-5,6-dihydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl decanoate
CID 139041645
anti-N-methyl-4,7-bis(methoxymethyl)norcantharimide
CID 139203900
4-Hydroxyhexahydro-3h-2,6-epoxyoxireno[2,3-f]isoindole-3,5(4h)-dione
CID 162787569
(4r,5r,6s)-Rel-5-methoxy-2-methyl-1,3-dioxooctahydro-1h-isoindole-4,6-diyl diacetate
CID 166450081
5-Methoxy-2-methyl-1,3-dioxooctahydro-1h-isoindole-4,6-diyl diacetate
CID 166450088
(4r,5r,6s)-Rel-2-ethyl-5-methoxy-1,3-dioxooctahydro-1h-isoindole-4,6-diyl diacetate
CID 166450119
5-Hydroxy-6-methoxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702230
5,6-Dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702232
Carbanide;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
CID 58843011

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 156841483) is 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is COC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21.
What is the InChIKey of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VJRREROIJLALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-12-10(13)4-5(11(12)14)7-9(16-3)8(15-2)6(4)17-7/h4-9H,1-3H3.
What are the key properties of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 241.24 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 156841483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).