[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C16H19NO8 — CID 131751960

IUPAC[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C#N)c2cccc(O)c2)C(O)C(O)C1O
InChIInChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3
InChIKeyNIVXKMKLZUXGSY-UHFFFAOYSA-N
MW353.33 g/mol
LogP-0.66
Rot. Bonds5

About [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 131751960) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID131751960
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C#N)c2cccc(O)c2)C(O)C(O)C1O
InChIInChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3
InChIKeyNIVXKMKLZUXGSY-UHFFFAOYSA-N
XLogP-0.66
TPSA149.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[6-[[6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163036942
2-phenyl-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
CID 22297185
(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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S)-1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 163103651
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[1-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 175215462
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(S)-cyano(phenyl)methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 124837202
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
(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
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile
CID 162931466

Frequently Asked Questions

What is the IUPAC name of [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 131751960) is [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C#N)c2cccc(O)c2)C(O)C(O)C1O.
What is the InChIKey of [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is NIVXKMKLZUXGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3.
What are the key properties of [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 353.33 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 131751960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).