2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile

C14H17NO6 — CID 20759831

IUPAC2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile
SMILESCC1OC(Oc2ccc(CC#N)cc2O)C(O)C(O)C1O
InChIInChI=1S/C14H17NO6/c1-7-11(17)12(18)13(19)14(20-7)21-10-3-2-8(4-5-15)6-9(10)16/h2-3,6-7,11-14,16-19H,4H2,1H3
InChIKeyHVBYLVXHDOGZHK-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.34
Rot. Bonds3

About 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile

2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile (PubChem CID 20759831) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile
PubChem CID20759831
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile
SMILESCC1OC(Oc2ccc(CC#N)cc2O)C(O)C(O)C1O
InChIInChI=1S/C14H17NO6/c1-7-11(17)12(18)13(19)14(20-7)21-10-3-2-8(4-5-15)6-9(10)16/h2-3,6-7,11-14,16-19H,4H2,1H3
InChIKeyHVBYLVXHDOGZHK-UHFFFAOYSA-N
XLogP-0.34
TPSA123.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162789497
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2-(3-hydroxy-2,4,5-trimethylphenoxy)-6-methyloxane-3,4,5-triol
CID 162904942
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 157009964
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318363
2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 75216085
2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 101458723

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile (CID 20759831) is 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile is CC1OC(Oc2ccc(CC#N)cc2O)C(O)C(O)C1O.
What is the InChIKey of 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile?
The InChIKey is HVBYLVXHDOGZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-7-11(17)12(18)13(19)14(20-7)21-10-3-2-8(4-5-15)6-9(10)16/h2-3,6-7,11-14,16-19H,4H2,1H3.
What are the key properties of 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile?
2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile has a molecular weight of 295.29 g/mol, XLogP of -0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile is sourced from PubChem (CID 20759831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).