2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile

C21H29NO10 — CID 5191062

IUPAC2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile
SMILESN#CC(CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C21H29NO10/c22-7-11(10-4-2-1-3-5-10)6-12-15(24)18(27)17(26)14(31-12)9-30-21-20(29)19(28)16(25)13(8-23)32-21/h1-5,11-21,23-29H,6,8-9H2
InChIKeyGKCXGCQQCXLEAU-UHFFFAOYSA-N
MW455.46 g/mol
LogP-2.65
Rot. Bonds7

About 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile

2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile (PubChem CID 5191062) has the molecular formula C21H29NO10 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile.

Molecular Properties

Compound Name2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile
PubChem CID5191062
Molecular FormulaC21H29NO10
Molecular Weight455.46 g/mol
Exact Mass455.18
IUPAC Name2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile
SMILESN#CC(CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C21H29NO10/c22-7-11(10-4-2-1-3-5-10)6-12-15(24)18(27)17(26)14(31-12)9-30-21-20(29)19(28)16(25)13(8-23)32-21/h1-5,11-21,23-29H,6,8-9H2
InChIKeyGKCXGCQQCXLEAU-UHFFFAOYSA-N
XLogP-2.65
TPSA193.09 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500455.46
LogP ≤ 5-2.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-2-phenyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CID 163003807
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 163048518
acetonitrile;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 70170998
(2R)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 90664211
2-phenyl-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
CID 22297185
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66960559
(2R,3R,4S,5S,6R)-2-(1-phenylethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 67215206
(2S)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CID 162935851
(2R,3R,4S,5S,6R)-2-benzhydryloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101271138
4-[2-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]benzonitrile
CID 176656177
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile?
The IUPAC name of 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile (CID 5191062) is 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile.
What is the SMILES notation for 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile?
The canonical SMILES for 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile is N#CC(CC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile?
The InChIKey is GKCXGCQQCXLEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO10/c22-7-11(10-4-2-1-3-5-10)6-12-15(24)18(27)17(26)14(31-12)9-30-21-20(29)19(28)16(25)13(8-23)32-21/h1-5,11-21,23-29H,6,8-9H2.
What are the key properties of 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile?
2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile has a molecular weight of 455.46 g/mol, XLogP of -2.65, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]propanenitrile is sourced from PubChem (CID 5191062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).