methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate

C18H23NO9 — CID 540545

IUPACmethyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C2OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)[nH]c1C
InChIInChI=1S/C18H23NO9/c1-8-12(18(23)24-5)6-13(19-8)15-17(27-11(4)22)16(26-10(3)21)14(28-15)7-25-9(2)20/h6,14-17,19H,7H2,1-5H3
InChIKeyAXIWHXSJUJUZOI-UHFFFAOYSA-N
MW397.38 g/mol
LogP0.98
Rot. Bonds6

About methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate

methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 540545) has the molecular formula C18H23NO9 and a molecular weight of 397.38 g/mol. Its IUPAC name is methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID540545
Molecular FormulaC18H23NO9
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Namemethyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C2OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)[nH]c1C
InChIInChI=1S/C18H23NO9/c1-8-12(18(23)24-5)6-13(19-8)15-17(27-11(4)22)16(26-10(3)21)14(28-15)7-25-9(2)20/h6,14-17,19H,7H2,1-5H3
InChIKeyAXIWHXSJUJUZOI-UHFFFAOYSA-N
XLogP0.98
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate
CID 22213098
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
CID 2802089
methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate
CID 174112538
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
4,5-diacetyloxy-2-methoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzoic acid
CID 163024082
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate (CID 540545) is methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1cc(C2OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)[nH]c1C.
What is the InChIKey of methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is AXIWHXSJUJUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO9/c1-8-12(18(23)24-5)6-13(19-8)15-17(27-11(4)22)16(26-10(3)21)14(28-15)7-25-9(2)20/h6,14-17,19H,7H2,1-5H3.
What are the key properties of methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 540545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).