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

C14H19NO7 — CID 166450081

IUPAC[(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
SMILESCO[C@@H]1[C@@H](OC(C)=O)CC2C(=O)N(C)C(=O)C2[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-6(16)21-9-5-8-10(14(19)15(3)13(8)18)12(11(9)20-4)22-7(2)17/h8-12H,5H2,1-4H3/t8?,9-,10?,11+,12+/m0/s1
InChIKeyMUJXVFZJZUCEQJ-JDSXPTGVSA-N
MW313.31 g/mol
LogP-0.50
Rot. Bonds3

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

[(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate (PubChem CID 166450081) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
PubChem CID166450081
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name[(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
SMILESCO[C@@H]1[C@@H](OC(C)=O)CC2C(=O)N(C)C(=O)C2[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7/c1-6(16)21-9-5-8-10(14(19)15(3)13(8)18)12(11(9)20-4)22-7(2)17/h8-12H,5H2,1-4H3/t8?,9-,10?,11+,12+/m0/s1
InChIKeyMUJXVFZJZUCEQJ-JDSXPTGVSA-N
XLogP-0.50
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.50
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-6-methoxy-2-methyl-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
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
[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
(6-Deuterio-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) 4-(methylamino)-4-oxobutanoate
CID 162704942
2-Methyl-5,6-di(propan-2-yloxy)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 168112266

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The IUPAC name of [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate (CID 166450081) is [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate.
What is the SMILES notation for [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The canonical SMILES for [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate is CO[C@@H]1[C@@H](OC(C)=O)CC2C(=O)N(C)C(=O)C2[C@H]1OC(C)=O.
What is the InChIKey of [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The InChIKey is MUJXVFZJZUCEQJ-JDSXPTGVSA-N. The full InChI is InChI=1S/C14H19NO7/c1-6(16)21-9-5-8-10(14(19)15(3)13(8)18)12(11(9)20-4)22-7(2)17/h8-12H,5H2,1-4H3/t8?,9-,10?,11+,12+/m0/s1.
What are the key properties of [(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
[(5S,6R,7R)-7-acetyloxy-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate has a molecular weight of 313.31 g/mol, XLogP of -0.50, 3 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-6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate is sourced from PubChem (CID 166450081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).