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

C14H19NO6 — CID 134835343

IUPAC[(5S,6S)-6-acetyloxy-2-ethyl-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)=O)CC2C1=O
InChIInChI=1S/C14H19NO6/c1-4-15-13(18)9-5-11(20-7(2)16)12(21-8(3)17)6-10(9)14(15)19/h9-12H,4-6H2,1-3H3/t9?,10?,11-,12-/m0/s1
InChIKeyQIHJGPHYFJBZHI-QQFIATSDSA-N
MW297.31 g/mol
LogP0.26
Rot. Bonds3

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

[(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate (PubChem CID 134835343) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate
PubChem CID134835343
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name[(5S,6S)-6-acetyloxy-2-ethyl-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)=O)CC2C1=O
InChIInChI=1S/C14H19NO6/c1-4-15-13(18)9-5-11(20-7(2)16)12(21-8(3)17)6-10(9)14(15)19/h9-12H,4-6H2,1-3H3/t9?,10?,11-,12-/m0/s1
InChIKeyQIHJGPHYFJBZHI-QQFIATSDSA-N
XLogP0.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Isoindole-1,3-dione, perhydro-2-butyl-spiro-5,2'-1',3'-dioxolane-
CID 567113
4-Ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 20569169
4-Methyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 12679911
(1aR,2aR,5aS,6aS)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788562
(1aS,2aR,5aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 101788567
(1aS,6aR)-4-ethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 134835342
(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
4-Butyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 14228067
6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91348121
5-(4-Ethylcyclohexyl)oxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 140445741

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The IUPAC name of [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate (CID 134835343) is [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate.
What is the SMILES notation for [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The canonical SMILES for [(5S,6S)-6-acetyloxy-2-ethyl-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)=O)CC2C1=O.
What is the InChIKey of [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
The InChIKey is QIHJGPHYFJBZHI-QQFIATSDSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-15-13(18)9-5-11(20-7(2)16)12(21-8(3)17)6-10(9)14(15)19/h9-12H,4-6H2,1-3H3/t9?,10?,11-,12-/m0/s1.
What are the key properties of [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate?
[(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate has a molecular weight of 297.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-acetyloxy-2-ethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] acetate is sourced from PubChem (CID 134835343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).