(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C18H20N2O9 — CID 123705414

IUPAC(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O
InChIInChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-8,11-12,23-24H,1-4,9-10H2
InChIKeyOMIVYTHXZCQRIW-UHFFFAOYSA-N
MW408.36 g/mol
LogP0.70
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123705414) has the molecular formula C18H20N2O9 and a molecular weight of 408.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID123705414
Molecular FormulaC18H20N2O9
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O
InChIInChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-8,11-12,23-24H,1-4,9-10H2
InChIKeyOMIVYTHXZCQRIW-UHFFFAOYSA-N
XLogP0.70
TPSA144.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
[1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
CID 54042542
(2,5-Dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
CID 54242498
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 123705414) is (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is OMIVYTHXZCQRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-8,11-12,23-24H,1-4,9-10H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 408.36 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123705414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).