2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile

C23H25NO7 — CID 46181808

IUPAC2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
SMILESCCOc1ccc(Cc2cc([C@@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2C#N)cc1
InChIInChI=1S/C23H25NO7/c1-2-29-18-7-3-14(4-8-18)9-16-10-17(6-5-15(16)11-24)23-21(28)19(26)20(27)22(12-25,31-23)13-30-23/h3-8,10,19-21,25-28H,2,9,12-13H2,1H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyPJNMZPTTZREOHO-XZCBWCRCSA-N
MW427.45 g/mol
LogP0.57
Rot. Bonds6

About 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile

2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile (PubChem CID 46181808) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
PubChem CID46181808
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
SMILESCCOc1ccc(Cc2cc([C@@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2C#N)cc1
InChIInChI=1S/C23H25NO7/c1-2-29-18-7-3-14(4-8-18)9-16-10-17(6-5-15(16)11-24)23-21(28)19(26)20(27)22(12-25,31-23)13-30-23/h3-8,10,19-21,25-28H,2,9,12-13H2,1H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyPJNMZPTTZREOHO-XZCBWCRCSA-N
XLogP0.57
TPSA132.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile with MolForge

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Related Compounds

(1S,2S,3S,4S,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(1S,2S,3S,4R,5S)-5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 159285886
2-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-4-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile
CID 123782285
(2S,3S,4R)-5-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 140608278
(1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 71534985
1-(hydroxymethyl)-5-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 91337986
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451599
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)-hydroxymethyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 67153945
(1S,2S,3S,4R,5S)-5-[3-[(4-butylphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 176777245
(2S,3S,4S,5R,6R)-6-[[(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,4-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118752988
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 75164909
(1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 59226851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile (CID 46181808) is 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile is CCOc1ccc(Cc2cc([C@@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H]4O)ccc2C#N)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile?
The InChIKey is PJNMZPTTZREOHO-XZCBWCRCSA-N. The full InChI is InChI=1S/C23H25NO7/c1-2-29-18-7-3-14(4-8-18)9-16-10-17(6-5-15(16)11-24)23-21(28)19(26)20(27)22(12-25,31-23)13-30-23/h3-8,10,19-21,25-28H,2,9,12-13H2,1H3/t19-,20-,21-,22-,23+/m0/s1.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile?
2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile has a molecular weight of 427.45 g/mol, XLogP of 0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-4-[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]benzonitrile is sourced from PubChem (CID 46181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).