(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

C17H19NO6 — CID 123767686

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CCC(CC2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H19NO6/c19-13-5-6-14(20)12(13)9-10-1-3-11(4-2-10)17(23)24-18-15(21)7-8-16(18)22/h5-8,10-12,21-22H,1-4,9H2
InChIKeyNJYQHEIDFJLVKW-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.38
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123767686) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID123767686
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CCC(CC2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H19NO6/c19-13-5-6-14(20)12(13)9-10-1-3-11(4-2-10)17(23)24-18-15(21)7-8-16(18)22/h5-8,10-12,21-22H,1-4,9H2
InChIKeyNJYQHEIDFJLVKW-UHFFFAOYSA-N
XLogP1.38
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405
(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-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
14-(2,5-Dihydroxypyrrol-1-yl)oxy-14-oxotetradecanoic acid
CID 54131569
(2,5-Dihydroxypyrrol-1-yl) cyclohexanecarboxylate
CID 54148134
(2,5-Dihydroxypyrrol-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 54427879
(2,5-Dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54450980
16-(1,2,5-Trihydroxypyrrol-3-yl)hexadecanoic acid
CID 54458333

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (CID 123767686) is (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is O=C(On1c(O)ccc1O)C1CCC(CC2C(=O)C=CC2=O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is NJYQHEIDFJLVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c19-13-5-6-14(20)12(13)9-10-1-3-11(4-2-10)17(23)24-18-15(21)7-8-16(18)22/h5-8,10-12,21-22H,1-4,9H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).