4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate

C13H17NO6 — CID 91154873

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C13H17NO6/c1-19-12(17)8-2-4-9(5-3-8)13(18)20-14-10(15)6-7-11(14)16/h6-9,15-16H,2-5H2,1H3
InChIKeyRPXNSUOADGLGBT-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.83
Rot. Bonds3

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate (PubChem CID 91154873) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate
PubChem CID91154873
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C13H17NO6/c1-19-12(17)8-2-4-9(5-3-8)13(18)20-14-10(15)6-7-11(14)16/h6-9,15-16H,2-5H2,1H3
InChIKeyRPXNSUOADGLGBT-UHFFFAOYSA-N
XLogP0.83
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(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) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 91306777
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate (CID 91154873) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate is COC(=O)C1CCC(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate?
The InChIKey is RPXNSUOADGLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-19-12(17)8-2-4-9(5-3-8)13(18)20-14-10(15)6-7-11(14)16/h6-9,15-16H,2-5H2,1H3.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate has a molecular weight of 283.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 91154873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).