1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate

C24H35NO7 — CID 91210156

IUPAC1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
SMILESCCOC(C)OC(=O)C12CC3CC(CC(OC(=O)CCn4c(O)c(C)c(C)c4O)(C3)C1)C2
InChIInChI=1S/C24H35NO7/c1-5-30-16(4)31-22(29)23-9-17-8-18(10-23)12-24(11-17,13-23)32-19(26)6-7-25-20(27)14(2)15(3)21(25)28/h16-18,27-28H,5-13H2,1-4H3
InChIKeyRPYKJUFSQVBSON-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.71
Rot. Bonds8

About 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate

1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate (PubChem CID 91210156) has the molecular formula C24H35NO7 and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
PubChem CID91210156
Molecular FormulaC24H35NO7
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Name1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
SMILESCCOC(C)OC(=O)C12CC3CC(CC(OC(=O)CCn4c(O)c(C)c(C)c4O)(C3)C1)C2
InChIInChI=1S/C24H35NO7/c1-5-30-16(4)31-22(29)23-9-17-8-18(10-23)12-24(11-17,13-23)32-19(26)6-7-25-20(27)14(2)15(3)21(25)28/h16-18,27-28H,5-13H2,1-4H3
InChIKeyRPYKJUFSQVBSON-UHFFFAOYSA-N
XLogP3.71
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.71
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

Methyl 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 53747074
Oxan-2-yl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 53969073
1-Adamantylmethyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 53991519
(1-Methylcyclohexyl) 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 53994894
Methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 54071229
1-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54378132
2-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 54483322
(3-Oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 54512133
(2-Methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 90697389
1-Ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90703204
1-Adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90715358
2-(1-Adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90774921

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
The IUPAC name of 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate (CID 91210156) is 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
The canonical SMILES for 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate is CCOC(C)OC(=O)C12CC3CC(CC(OC(=O)CCn4c(O)c(C)c(C)c4O)(C3)C1)C2.
What is the InChIKey of 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
The InChIKey is RPYKJUFSQVBSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO7/c1-5-30-16(4)31-22(29)23-9-17-8-18(10-23)12-24(11-17,13-23)32-19(26)6-7-25-20(27)14(2)15(3)21(25)28/h16-18,27-28H,5-13H2,1-4H3.
What are the key properties of 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate is sourced from PubChem (CID 91210156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).