[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate

C11H15NO6 — CID 10825025

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H15NO6/c1-5-7(13)8(14)9(15)11(17-5)18-10(16)6-3-2-4-12-6/h2-5,7-9,11-15H,1H3/t5-,7-,8+,9+,11-/m0/s1
InChIKeyNQHXKPPRDVOFFJ-VQMAVXFHSA-N
MW257.24 g/mol
LogP-1.00
Rot. Bonds2

About [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 10825025) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID10825025
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H15NO6/c1-5-7(13)8(14)9(15)11(17-5)18-10(16)6-3-2-4-12-6/h2-5,7-9,11-15H,1H3/t5-,7-,8+,9+,11-/m0/s1
InChIKeyNQHXKPPRDVOFFJ-VQMAVXFHSA-N
XLogP-1.00
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate (CID 10825025) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate is C[C@@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is NQHXKPPRDVOFFJ-VQMAVXFHSA-N. The full InChI is InChI=1S/C11H15NO6/c1-5-7(13)8(14)9(15)11(17-5)18-10(16)6-3-2-4-12-6/h2-5,7-9,11-15H,1H3/t5-,7-,8+,9+,11-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate?
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 257.24 g/mol, XLogP of -1.00, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10825025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).