[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate

C12H17NO7 — CID 51136506

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17NO7/c1-13-4-2-3-6(13)11(18)20-12-10(17)9(16)8(15)7(5-14)19-12/h2-4,7-10,12,14-17H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyVCOMCDMBIRHZAE-GPTQDWHKSA-N
MW287.27 g/mol
LogP-2.02
Rot. Bonds3

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 51136506) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID51136506
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17NO7/c1-13-4-2-3-6(13)11(18)20-12-10(17)9(16)8(15)7(5-14)19-12/h2-4,7-10,12,14-17H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyVCOMCDMBIRHZAE-GPTQDWHKSA-N
XLogP-2.02
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate (CID 51136506) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is VCOMCDMBIRHZAE-GPTQDWHKSA-N. The full InChI is InChI=1S/C12H17NO7/c1-13-4-2-3-6(13)11(18)20-12-10(17)9(16)8(15)7(5-14)19-12/h2-4,7-10,12,14-17H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 287.27 g/mol, XLogP of -2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 51136506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).