methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate

C18H23NO9 — CID 22213098

IUPACmethyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc([C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C
InChIInChI=1S/C18H23NO9/c1-8-12(18(23)24-5)6-13(19-8)15-17(28-11(4)22)16(27-10(3)21)14(7-25-15)26-9(2)20/h6,14-17,19H,7H2,1-5H3/t14-,15-,16-,17+/m1/s1
InChIKeyIVXMGDBOYFLJLV-VQHPVUNQSA-N
MW397.38 g/mol
LogP0.98
Rot. Bonds5

About methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate (PubChem CID 22213098) has the molecular formula C18H23NO9 and a molecular weight of 397.38 g/mol. Its IUPAC name is methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate
PubChem CID22213098
Molecular FormulaC18H23NO9
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Namemethyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc([C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C
InChIInChI=1S/C18H23NO9/c1-8-12(18(23)24-5)6-13(19-8)15-17(28-11(4)22)16(27-10(3)21)14(7-25-15)26-9(2)20/h6,14-17,19H,7H2,1-5H3/t14-,15-,16-,17+/m1/s1
InChIKeyIVXMGDBOYFLJLV-VQHPVUNQSA-N
XLogP0.98
TPSA130.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate (CID 22213098) is methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1cc([C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[nH]c1C.
What is the InChIKey of methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is IVXMGDBOYFLJLV-VQHPVUNQSA-N. The full InChI is InChI=1S/C18H23NO9/c1-8-12(18(23)24-5)6-13(19-8)15-17(28-11(4)22)16(27-10(3)21)14(7-25-15)26-9(2)20/h6,14-17,19H,7H2,1-5H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 22213098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).