1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

C17H27NO5 — CID 90703204

IUPAC1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(C)OC(=O)C1CCCCC1n1c(O)c(C)c(C)c1O
InChIInChI=1S/C17H27NO5/c1-5-22-12(4)23-17(21)13-8-6-7-9-14(13)18-15(19)10(2)11(3)16(18)20/h12-14,19-20H,5-9H2,1-4H3
InChIKeyRVDMHUVOYBMELC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.17
Rot. Bonds5

About 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 90703204) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID90703204
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(C)OC(=O)C1CCCCC1n1c(O)c(C)c(C)c1O
InChIInChI=1S/C17H27NO5/c1-5-22-12(4)23-17(21)13-8-6-7-9-14(13)18-15(19)10(2)11(3)16(18)20/h12-14,19-20H,5-9H2,1-4H3
InChIKeyRVDMHUVOYBMELC-UHFFFAOYSA-N
XLogP3.17
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Oxan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53929291
2-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 54050230
1-Ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 91210156
2-(5-Oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 91596911
2-Methylpropanoyloxymethyl 4-[(2,5-dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 123862616

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (CID 90703204) is 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is CCOC(C)OC(=O)C1CCCCC1n1c(O)c(C)c(C)c1O.
What is the InChIKey of 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is RVDMHUVOYBMELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-22-12(4)23-17(21)13-8-6-7-9-14(13)18-15(19)10(2)11(3)16(18)20/h12-14,19-20H,5-9H2,1-4H3.
What are the key properties of 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90703204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).