[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate

C16H18N2O8 — CID 12000053

IUPAC[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H18N2O8/c19-7-10-11(20)12(21)13(25-14(22)8-3-1-5-17-8)16(24-10)26-15(23)9-4-2-6-18-9/h1-6,10-13,16-21H,7H2/t10-,11-,12+,13-,16+/m1/s1
InChIKeyJIXJPVLNNSKARZ-VBTGVMJWSA-N
MW366.33 g/mol
LogP-0.84
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate (PubChem CID 12000053) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate
PubChem CID12000053
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H18N2O8/c19-7-10-11(20)12(21)13(25-14(22)8-3-1-5-17-8)16(24-10)26-15(23)9-4-2-6-18-9/h1-6,10-13,16-21H,7H2/t10-,11-,12+,13-,16+/m1/s1
InChIKeyJIXJPVLNNSKARZ-VBTGVMJWSA-N
XLogP-0.84
TPSA154.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate (CID 12000053) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate is O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is JIXJPVLNNSKARZ-VBTGVMJWSA-N. The full InChI is InChI=1S/C16H18N2O8/c19-7-10-11(20)12(21)13(25-14(22)8-3-1-5-17-8)16(24-10)26-15(23)9-4-2-6-18-9/h1-6,10-13,16-21H,7H2/t10-,11-,12+,13-,16+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate?
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 366.33 g/mol, XLogP of -0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 12000053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).