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

C15H21NO6 — CID 156841489

IUPAC(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate
SMILESCCCCC(=O)OC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C15H21NO6/c1-4-5-6-7(17)21-13-11-9-8(10(22-11)12(13)20-3)14(18)16(2)15(9)19/h8-13H,4-6H2,1-3H3
InChIKeyNWWNYTWJTTTZRX-UHFFFAOYSA-N
MW311.33 g/mol
LogP0.12
Rot. Bonds5

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

(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate (PubChem CID 156841489) has the molecular formula C15H21NO6 and a molecular weight of 311.33 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) pentanoate.

Molecular Properties

Compound Name(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate
PubChem CID156841489
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate
SMILESCCCCC(=O)OC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C15H21NO6/c1-4-5-6-7(17)21-13-11-9-8(10(22-11)12(13)20-3)14(18)16(2)15(9)19/h8-13H,4-6H2,1-3H3
InChIKeyNWWNYTWJTTTZRX-UHFFFAOYSA-N
XLogP0.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.12
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

(1-hydroxy-2,5-dioxo-4-pentanoyloxypyrrolidin-3-yl) pentanoate
CID 22178419
(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane
CID 160728842
(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) acetate
CID 58843012
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
azane;[6-[hydroxy(methoxy)phosphoryl]oxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] 4-(methylamino)-4-oxobutanoate;(6-hydroxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) methyl hydrogen phosphate;4-hydroxy-10-methyl-4-oxo-3,5,13-trioxa-10-aza-4λ5-phosphatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione;methanol;dihydrate
CID 158482706
oxetan-3-yl pentanoate
CID 54206985
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
CID 100970950
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279

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) pentanoate?
The IUPAC name of (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate (CID 156841489) is (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate.
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) pentanoate?
The canonical SMILES for (6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate is CCCCC(=O)OC1C(OC)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) pentanoate?
The InChIKey is NWWNYTWJTTTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-4-5-6-7(17)21-13-11-9-8(10(22-11)12(13)20-3)14(18)16(2)15(9)19/h8-13H,4-6H2,1-3H3.
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) pentanoate?
(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate has a molecular weight of 311.33 g/mol, XLogP of 0.12, 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) pentanoate is sourced from PubChem (CID 156841489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).