2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C18H27NO6 — CID 123862616

IUPAC2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCc1cc(O)n(CC2CCC(C(=O)OCOC(=O)C(C)C)CC2)c1O
InChIInChI=1S/C18H27NO6/c1-11(2)17(22)24-10-25-18(23)14-6-4-13(5-7-14)9-19-15(20)8-12(3)16(19)21/h8,11,13-14,20-21H,4-7,9-10H2,1-3H3
InChIKeyDFSOIYJASZVDBK-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.71
Rot. Bonds6

About 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate

2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 123862616) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID123862616
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCc1cc(O)n(CC2CCC(C(=O)OCOC(=O)C(C)C)CC2)c1O
InChIInChI=1S/C18H27NO6/c1-11(2)17(22)24-10-25-18(23)14-6-4-13(5-7-14)9-19-15(20)8-12(3)16(19)21/h8,11,13-14,20-21H,4-7,9-10H2,1-3H3
InChIKeyDFSOIYJASZVDBK-UHFFFAOYSA-N
XLogP2.71
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
7-(2,5-Dihydroxypyrrol-1-yl)heptanoic acid
CID 53964658
6-(2,5-Dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
CID 54221992
7-(2,5-Dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoic acid
CID 54344497
Methyl 7-(2,5-dihydroxypyrrol-1-yl)-6,6-dimethoxyheptanoate
CID 54405269
1-Ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90703204
[1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] cyclohexanecarboxylate
CID 90871071
1-[4-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
CID 90976462
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 91154873
1-(2,5-Dihydroxypyrrol-1-yl)oxycarbonyloxyethyl cyclohexanecarboxylate
CID 91335893

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 123862616) is 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate is Cc1cc(O)n(CC2CCC(C(=O)OCOC(=O)C(C)C)CC2)c1O.
What is the InChIKey of 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is DFSOIYJASZVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-11(2)17(22)24-10-25-18(23)14-6-4-13(5-7-14)9-19-15(20)8-12(3)16(19)21/h8,11,13-14,20-21H,4-7,9-10H2,1-3H3.
What are the key properties of 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123862616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).