[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate

C16H23NO7 — CID 90871071

IUPAC[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate
SMILESCC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)C1CCCCC1
InChIInChI=1S/C16H23NO7/c1-10(2)15(22-14(20)11-6-4-3-5-7-11)23-16(21)24-17-12(18)8-9-13(17)19/h8-11,15,18-19H,3-7H2,1-2H3
InChIKeyUCRFBAZBZTUFDB-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.57
Rot. Bonds5

About [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate

[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate (PubChem CID 90871071) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate
PubChem CID90871071
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate
SMILESCC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)C1CCCCC1
InChIInChI=1S/C16H23NO7/c1-10(2)15(22-14(20)11-6-4-3-5-7-11)23-16(21)24-17-12(18)8-9-13(17)19/h8-11,15,18-19H,3-7H2,1-2H3
InChIKeyUCRFBAZBZTUFDB-UHFFFAOYSA-N
XLogP2.57
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405
(2,5-Dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoate
CID 124036450
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683
(2,5-Dihydroxypyrrol-1-yl) cyclopentanecarboxylate
CID 53810990
(2,5-Dihydroxypyrrol-1-yl) octyl carbonate
CID 53822045
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
[4-[C-(2,5-dihydroxypyrrol-1-yl)oxycarbonimidoyl]oxy-2-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 53940242

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate?
The IUPAC name of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate (CID 90871071) is [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate.
What is the SMILES notation for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate?
The canonical SMILES for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate is CC(C)C(OC(=O)On1c(O)ccc1O)OC(=O)C1CCCCC1.
What is the InChIKey of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate?
The InChIKey is UCRFBAZBZTUFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-10(2)15(22-14(20)11-6-4-3-5-7-11)23-16(21)24-17-12(18)8-9-13(17)19/h8-11,15,18-19H,3-7H2,1-2H3.
What are the key properties of [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate?
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate is sourced from PubChem (CID 90871071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).