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

C21H21N3O9 — CID 101414001

IUPAC[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@@H]1O)c1ccc[nH]1
InChIInChI=1S/C21H21N3O9/c25-15-14(10-30-18(27)11-4-1-7-22-11)31-21(33-20(29)13-6-3-9-24-13)17(16(15)26)32-19(28)12-5-2-8-23-12/h1-9,14-17,21-26H,10H2/t14-,15-,16+,17-,21+/m1/s1
InChIKeyPEWLFUFCUXJGIA-IALVOCICSA-N
MW459.41 g/mol
LogP0.36
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate (PubChem CID 101414001) has the molecular formula C21H21N3O9 and a molecular weight of 459.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID101414001
Molecular FormulaC21H21N3O9
Molecular Weight459.41 g/mol
Exact Mass459.13
IUPAC Name[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@@H]1O)c1ccc[nH]1
InChIInChI=1S/C21H21N3O9/c25-15-14(10-30-18(27)11-4-1-7-22-11)31-21(33-20(29)13-6-3-9-24-13)17(16(15)26)32-19(28)12-5-2-8-23-12/h1-9,14-17,21-26H,10H2/t14-,15-,16+,17-,21+/m1/s1
InChIKeyPEWLFUFCUXJGIA-IALVOCICSA-N
XLogP0.36
TPSA175.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-pyrrole-2-carbonylamino)-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl]-1H-pyrrole-2-carboxamide
CID 76321751
Phallusialide C
CID 155545017
[(1R,3R,5S,6R)-8-methyl-6-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 637251
Buprestin B
CID 12000431
[(1R,3R,5S,6R,7S)-6-hydroxy-8-methyl-7-(1H-pyrrole-2-carbonyloxy)-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 101242736
[(1S,3R,5R,6S,7R)-6-hydroxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
CID 162925630
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 1H-pyrrole-2-carboxylate
CID 10825025
[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
CID 25058984
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate
CID 51136506
Pyrrolcarbonyltaloside
CID 73205282
[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
CID 162885937
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate
CID 12000053

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate (CID 101414001) is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate is O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc[nH]2)[C@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@@H]1O)c1ccc[nH]1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate?
The InChIKey is PEWLFUFCUXJGIA-IALVOCICSA-N. The full InChI is InChI=1S/C21H21N3O9/c25-15-14(10-30-18(27)11-4-1-7-22-11)31-21(33-20(29)13-6-3-9-24-13)17(16(15)26)32-19(28)12-5-2-8-23-12/h1-9,14-17,21-26H,10H2/t14-,15-,16+,17-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate?
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate has a molecular weight of 459.41 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101414001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).