[(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

C30H31NO11 — CID 101423975

About [(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

[(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 (PubChem CID 101423975) has the molecular formula C30H31NO11 and a molecular weight of 581.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 101423975
• Molecular Formula: C30H31NO11
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.19
• IUPAC Name: [(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
• SMILES: N#C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C30H31NO11/c31-14-13-19-20(40-30-27(37)26(36)24(34)22(16-32)41-30)15-21(39-29(38)18-9-5-2-6-10-18)25(35)28(19)42-23(33)12-11-17-7-3-1-4-8-17/h1-13,20-22,24-28,30,32,34-37H,15-16H2/b12-11+,19-13-/t20-,21+,22-,24-,25+,26+,27-,28+,30-/m1/s1
• InChIKey: IGNLFRDPRQBHRJ-DJPVLMEYSA-N
• XLogP: 0.24
• TPSA: 196.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is N#C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [(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?

The InChIKey is IGNLFRDPRQBHRJ-DJPVLMEYSA-N. The full InChI is InChI=1S/C30H31NO11/c31-14-13-19-20(40-30-27(37)26(36)24(34)22(16-32)41-30)15-21(39-29(38)18-9-5-2-6-10-18)25(35)28(19)42-23(33)12-11-17-7-3-1-4-8-17/h1-13,20-22,24-28,30,32,34-37H,15-16H2/b12-11+,19-13-/t20-,21+,22-,24-,25+,26+,27-,28+,30-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 581.57 g/mol, XLogP of 0.24, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 101423975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).