(2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C17H20N2O9 — CID 158863503

IUPAC(2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCN1C(=O)CC2(CCN(C(=O)OC3C(=O)C(O)=C(O)C(O)=C3O)CC2)C1=O
InChIInChI=1S/C17H20N2O9/c1-2-19-8(20)7-17(15(19)26)3-5-18(6-4-17)16(27)28-14-12(24)10(22)9(21)11(23)13(14)25/h14,21-24H,2-7H2,1H3
InChIKeyJAYAUAREAJEQHA-UHFFFAOYSA-N
MW396.35 g/mol
LogP0.59
Rot. Bonds2

About (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate

(2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158863503) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID158863503
Molecular FormulaC17H20N2O9
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name(2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCN1C(=O)CC2(CCN(C(=O)OC3C(=O)C(O)=C(O)C(O)=C3O)CC2)C1=O
InChIInChI=1S/C17H20N2O9/c1-2-19-8(20)7-17(15(19)26)3-5-18(6-4-17)16(27)28-14-12(24)10(22)9(21)11(23)13(14)25/h14,21-24H,2-7H2,1H3
InChIKeyJAYAUAREAJEQHA-UHFFFAOYSA-N
XLogP0.59
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 74221945
[(6R)-2,3,4,5,6-pentahydroxycyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate;[(6R)-2,3,5,6-tetrahydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 160652585
[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 118011610
[(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 58183848
tert-butyl 2-(2-aminoethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 167602738
ethyl 2-methoxy-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 14371822
6-fluorocyclohexane-1,2,3,4,5-pentol;2-(2-fluoroethyl)-8-methyl-2,8-diazaspiro[4.5]decane-1,3-dione;2-(2-fluoropropyl)-8-methyl-2,8-diazaspiro[4.5]decane-1,3-dione;(2-fluoro-3,4,5,6-tetramethylcyclohexyl) acetate;methane;bis((2,3,4,5,6-pentahydroxycyclohexyl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate)
CID 160554834
tert-butyl 2-methoxy-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 14371816
ethyl 4-[3-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)propyl]piperazin-4-ium-1-carboxylate chloride
CID 110174817
benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 21275427
2-(2-hydroxy-2-methylpropyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 63239102
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-N-propan-2-ylacetamide
CID 9378942

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 158863503) is (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CCN1C(=O)CC2(CCN(C(=O)OC3C(=O)C(O)=C(O)C(O)=C3O)CC2)C1=O.
What is the InChIKey of (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is JAYAUAREAJEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-2-19-8(20)7-17(15(19)26)3-5-18(6-4-17)16(27)28-14-12(24)10(22)9(21)11(23)13(14)25/h14,21-24H,2-7H2,1H3.
What are the key properties of (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
(2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 396.35 g/mol, XLogP of 0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrahydroxy-6-oxocyclohexa-2,4-dien-1-yl) 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158863503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).