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

C24H26N2O7 — CID 123782285

IUPAC2-[[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
SMILESCON=C(C)c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C#N)cc1
InChIInChI=1S/C24H26N2O7/c1-14(26-31-2)16-5-3-15(4-6-16)9-18-10-19(8-7-17(18)11-25)24-22(30)20(28)21(29)23(12-27,33-24)13-32-24/h3-8,10,20-22,27-30H,9,12-13H2,1-2H3/t20-,21-,22+,23-,24-/m0/s1
InChIKeyHAURBRDKQILXSV-LKTXNROYSA-N
MW454.48 g/mol
LogP0.55
Rot. Bonds6

About 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

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 (PubChem CID 123782285) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID123782285
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name2-[[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
SMILESCON=C(C)c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C#N)cc1
InChIInChI=1S/C24H26N2O7/c1-14(26-31-2)16-5-3-15(4-6-16)9-18-10-19(8-7-17(18)11-25)24-22(30)20(28)21(29)23(12-27,33-24)13-32-24/h3-8,10,20-22,27-30H,9,12-13H2,1-2H3/t20-,21-,22+,23-,24-/m0/s1
InChIKeyHAURBRDKQILXSV-LKTXNROYSA-N
XLogP0.55
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(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
(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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337105
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-methoxyiminomethyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 90337116
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,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
(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 89451474
(1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 129162826
(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
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
5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 123630745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C(C)c1ccc(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-(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?
The InChIKey is HAURBRDKQILXSV-LKTXNROYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-14(26-31-2)16-5-3-15(4-6-16)9-18-10-19(8-7-17(18)11-25)24-22(30)20(28)21(29)23(12-27,33-24)13-32-24/h3-8,10,20-22,27-30H,9,12-13H2,1-2H3/t20-,21-,22+,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.48 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123782285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).