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

C23H22N2O10 — CID 12000431

IUPAC[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 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(O)cc1
InChIInChI=1S/C23H22N2O10/c26-13-7-5-12(6-8-13)20(29)32-11-16-17(27)18(28)19(34-21(30)14-3-1-9-24-14)23(33-16)35-22(31)15-4-2-10-25-15/h1-10,16-19,23-28H,11H2/t16-,17-,18+,19-,23+/m1/s1
InChIKeyCOYDKDJYHPRCPT-YUWRVLAPSA-N
MW486.43 g/mol
LogP0.73
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate (PubChem CID 12000431) has the molecular formula C23H22N2O10 and a molecular weight of 486.43 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-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-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate
PubChem CID12000431
Molecular FormulaC23H22N2O10
Molecular Weight486.43 g/mol
Exact Mass486.13
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 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(O)cc1
InChIInChI=1S/C23H22N2O10/c26-13-7-5-12(6-8-13)20(29)32-11-16-17(27)18(28)19(34-21(30)14-3-1-9-24-14)23(33-16)35-22(31)15-4-2-10-25-15/h1-10,16-19,23-28H,11H2/t16-,17-,18+,19-,23+/m1/s1
InChIKeyCOYDKDJYHPRCPT-YUWRVLAPSA-N
XLogP0.73
TPSA180.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-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-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate (CID 12000431) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-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-[(4-hydroxybenzoyl)oxymethyl]-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-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 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(O)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is COYDKDJYHPRCPT-YUWRVLAPSA-N. The full InChI is InChI=1S/C23H22N2O10/c26-13-7-5-12(6-8-13)20(29)32-11-16-17(27)18(28)19(34-21(30)14-3-1-9-24-14)23(33-16)35-22(31)15-4-2-10-25-15/h1-10,16-19,23-28H,11H2/t16-,17-,18+,19-,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate?
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 486.43 g/mol, XLogP of 0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]-2-(1H-pyrrole-2-carbonyloxy)oxan-3-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 12000431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).