(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate

C16H23NO6 — CID 156841531

IUPAC(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate
SMILESCOC1C(OC(=O)CCC(C)C)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C16H23NO6/c1-7(2)5-6-8(18)22-14-12-10-9(11(23-12)13(14)21-4)15(19)17(3)16(10)20/h7,9-14H,5-6H2,1-4H3
InChIKeyJTWIUVHFINUTGB-UHFFFAOYSA-N
MW325.36 g/mol
LogP0.36
Rot. Bonds5

About (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate

(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate (PubChem CID 156841531) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate.

Molecular Properties

Compound Name(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate
PubChem CID156841531
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate
SMILESCOC1C(OC(=O)CCC(C)C)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C16H23NO6/c1-7(2)5-6-8(18)22-14-12-10-9(11(23-12)13(14)21-4)15(19)17(3)16(10)20/h7,9-14H,5-6H2,1-4H3
InChIKeyJTWIUVHFINUTGB-UHFFFAOYSA-N
XLogP0.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate with MolForge

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Related Compounds

4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 91291437
4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid;hydrate
CID 158559150
[(6R,7S)-6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane;hydrate
CID 160947727
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
(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
Carbanide;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
CID 58843011
(6-Methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) acetate
CID 58843012
5-Hydroxy-6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;tungsten
CID 58843017
Hydroxymethanone;5-hydroxy-6-methoxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;yttrium
CID 58843020

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate?
The IUPAC name of (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate (CID 156841531) is (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate.
What is the SMILES notation for (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate?
The canonical SMILES for (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate is COC1C(OC(=O)CCC(C)C)C2OC1C1C(=O)N(C)C(=O)C21.
What is the InChIKey of (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate?
The InChIKey is JTWIUVHFINUTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-7(2)5-6-8(18)22-14-12-10-9(11(23-12)13(14)21-4)15(19)17(3)16(10)20/h7,9-14H,5-6H2,1-4H3.
What are the key properties of (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate?
(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate has a molecular weight of 325.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate is sourced from PubChem (CID 156841531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).