[(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

C28H29NO11 — CID 162967317

IUPAC[(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
SMILESN#CC=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](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C28H29NO11/c29-12-11-17-18(38-28-24(34)23(33)22(32)20(14-30)39-28)13-19(37-26(35)15-7-3-1-4-8-15)25(21(17)31)40-27(36)16-9-5-2-6-10-16/h1-11,18-25,28,30-34H,13-14H2/t18-,19+,20-,21+,22-,23+,24-,25+,28-/m1/s1
InChIKeyFOFLZICYUVKVEU-DVOWPNLBSA-N
MW555.54 g/mol
LogP-0.16
Rot. Bonds7

About [(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

[(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 (PubChem CID 162967317) has the molecular formula C28H29NO11 and a molecular weight of 555.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162967317
Molecular FormulaC28H29NO11
Molecular Weight555.54 g/mol
Exact Mass555.17
IUPAC Name[(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
SMILESN#CC=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](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C28H29NO11/c29-12-11-17-18(38-28-24(34)23(33)22(32)20(14-30)39-28)13-19(37-26(35)15-7-3-1-4-8-15)25(21(17)31)40-27(36)16-9-5-2-6-10-16/h1-11,18-25,28,30-34H,13-14H2/t18-,19+,20-,21+,22-,23+,24-,25+,28-/m1/s1
InChIKeyFOFLZICYUVKVEU-DVOWPNLBSA-N
XLogP-0.16
TPSA196.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
CID 74423511
[(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,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
[(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
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzenecarboperoxoate
CID 174313829

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#CC=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](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is FOFLZICYUVKVEU-DVOWPNLBSA-N. The full InChI is InChI=1S/C28H29NO11/c29-12-11-17-18(38-28-24(34)23(33)22(32)20(14-30)39-28)13-19(37-26(35)15-7-3-1-4-8-15)25(21(17)31)40-27(36)16-9-5-2-6-10-16/h1-11,18-25,28,30-34H,13-14H2/t18-,19+,20-,21+,22-,23+,24-,25+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 555.54 g/mol, XLogP of -0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162967317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).