[(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate

C15H21NO7 — CID 166450119

IUPAC[(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
SMILESCCN1C(=O)C2C[C@H](OC(C)=O)[C@@H](OC)[C@H](OC(C)=O)C2C1=O
InChIInChI=1S/C15H21NO7/c1-5-16-14(19)9-6-10(22-7(2)17)12(21-4)13(23-8(3)18)11(9)15(16)20/h9-13H,5-6H2,1-4H3/t9?,10-,11?,12+,13+/m0/s1
InChIKeyWSLFVOWGSSGXEC-BEZKJRAVSA-N
MW327.33 g/mol
LogP-0.11
Rot. Bonds4

About [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate

[(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate (PubChem CID 166450119) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
PubChem CID166450119
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name[(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
SMILESCCN1C(=O)C2C[C@H](OC(C)=O)[C@@H](OC)[C@H](OC(C)=O)C2C1=O
InChIInChI=1S/C15H21NO7/c1-5-16-14(19)9-6-10(22-7(2)17)12(21-4)13(23-8(3)18)11(9)15(16)20/h9-13H,5-6H2,1-4H3/t9?,10-,11?,12+,13+/m0/s1
InChIKeyWSLFVOWGSSGXEC-BEZKJRAVSA-N
XLogP-0.11
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate with MolForge

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Related Compounds

[(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
CID 134835343
(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
[2-(Hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
CID 60107162
5,6-Dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 156841483
(6-Methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate
CID 156841489
5,6-Dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane
CID 156841491
(6-Methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate
CID 156841531
Ethane;(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate
CID 156841549
Formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
CID 159083930
2-Methyl-5,6-di(propan-2-yloxy)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 168112266
(2-Methyl-1,3-dioxo-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-methylpentanoate
CID 168112267

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The IUPAC name of [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate (CID 166450119) is [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate.
What is the SMILES notation for [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The canonical SMILES for [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate is CCN1C(=O)C2C[C@H](OC(C)=O)[C@@H](OC)[C@H](OC(C)=O)C2C1=O.
What is the InChIKey of [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The InChIKey is WSLFVOWGSSGXEC-BEZKJRAVSA-N. The full InChI is InChI=1S/C15H21NO7/c1-5-16-14(19)9-6-10(22-7(2)17)12(21-4)13(23-8(3)18)11(9)15(16)20/h9-13H,5-6H2,1-4H3/t9?,10-,11?,12+,13+/m0/s1.
What are the key properties of [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
[(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate has a molecular weight of 327.33 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7R)-7-acetyloxy-2-ethyl-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate is sourced from PubChem (CID 166450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).