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

C20H31NO7 — CID 139041645

IUPAC2-[(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
SMILESCCCCCCCCCC(=O)OCCN1C(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@@H]2C1=O
InChIInChI=1S/C20H31NO7/c1-2-3-4-5-6-7-8-9-12(22)27-11-10-21-19(25)13-14(20(21)26)18-16(24)15(23)17(13)28-18/h13-18,23-24H,2-11H2,1H3/t13-,14+,15+,16-,17-,18+
InChIKeyGSTDQTLMJVFDED-CKYTUPMTSA-N
MW397.47 g/mol
LogP0.77
Rot. Bonds11

About 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

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 (PubChem CID 139041645) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139041645
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name2-[(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
SMILESCCCCCCCCCC(=O)OCCN1C(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@@H]2C1=O
InChIInChI=1S/C20H31NO7/c1-2-3-4-5-6-7-8-9-12(22)27-11-10-21-19(25)13-14(20(21)26)18-16(24)15(23)17(13)28-18/h13-18,23-24H,2-11H2,1H3/t13-,14+,15+,16-,17-,18+
InChIKeyGSTDQTLMJVFDED-CKYTUPMTSA-N
XLogP0.77
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3aS,4S,7R,7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 44434982
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
(6R,7S)-10-(3-hydroxypropyl)-4-methoxy-4-methyl-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;2,2,2-trifluoroacetic acid;1,1,1-trimethoxyethane
CID 161296801
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
5,6-Dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium
CID 58843023
5,6-Dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;hydroxymethanone;yttrium
CID 58843029
(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 59351956
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
CID 60107133
methyl 2-[(6R,7S)-4-methoxy-4-methyl-9,11-dioxo-3,5,13-trioxa-10-azatetracyclo[5.5.1.02,6.08,12]tridecan-10-yl]acetate
CID 60107152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC(=O)OCCN1C(=O)[C@@H]2[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@@H]2C1=O.
What is the InChIKey of 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?
The InChIKey is GSTDQTLMJVFDED-CKYTUPMTSA-N. The full InChI is InChI=1S/C20H31NO7/c1-2-3-4-5-6-7-8-9-12(22)27-11-10-21-19(25)13-14(20(21)26)18-16(24)15(23)17(13)28-18/h13-18,23-24H,2-11H2,1H3/t13-,14+,15+,16-,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 397.47 g/mol, XLogP of 0.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139041645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).