[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate

C26H28N2O11 — CID 74423511

IUPAC[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
SMILESN#CC=C1C(OC2OC(CO)C(O)C(O)C2O)CC(OC(=O)c2ccccc2)C(OC(=O)c2ccc[nH]2)C1O
InChIInChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2
InChIKeyCPYMRMLEZYENLQ-UHFFFAOYSA-N
MW544.51 g/mol
LogP-0.83
Rot. Bonds7

About [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate

[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate (PubChem CID 74423511) has the molecular formula C26H28N2O11 and a molecular weight of 544.51 g/mol. Its IUPAC name is [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
PubChem CID74423511
Molecular FormulaC26H28N2O11
Molecular Weight544.51 g/mol
Exact Mass544.17
IUPAC Name[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
SMILESN#CC=C1C(OC2OC(CO)C(O)C(O)C2O)CC(OC(=O)c2ccccc2)C(OC(=O)c2ccc[nH]2)C1O
InChIInChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2
InChIKeyCPYMRMLEZYENLQ-UHFFFAOYSA-N
XLogP-0.83
TPSA211.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(1S,2R,3S,5R)-2-benzoyloxy-4-(cyanomethylidene)-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
CID 162967317
[(1S,2S,3S,4Z,5R)-4-(cyanomethylidene)-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
CID 101423975
(2E)-2-[(2S,3S,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
CID 162968784
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate
CID 73157715
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
(2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 152948601

Frequently Asked Questions

What is the IUPAC name of [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate (CID 74423511) is [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate is N#CC=C1C(OC2OC(CO)C(O)C(O)C2O)CC(OC(=O)c2ccccc2)C(OC(=O)c2ccc[nH]2)C1O.
What is the InChIKey of [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
The InChIKey is CPYMRMLEZYENLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2.
What are the key properties of [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate?
[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate has a molecular weight of 544.51 g/mol, XLogP of -0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 74423511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).