2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile

C26H31NO9 — CID 91013258

IUPAC2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
SMILESCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCOC3)cc2C#N)cc1
InChIInChI=1S/C26H31NO9/c1-32-18-5-3-15(4-6-18)9-16-10-20(21(11-17(16)12-27)35-19-7-8-34-14-19)26(33-2)25(31)24(30)23(29)22(13-28)36-26/h3-6,10-11,19,22-25,28-31H,7-9,13-14H2,1-2H3/t19?,22-,23-,24+,25-,26+/m1/s1
InChIKeyVTPICQUJZDHCFQ-IGBUEQETSA-N
MW501.53 g/mol
LogP0.60
Rot. Bonds8

About 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile

2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile (PubChem CID 91013258) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
PubChem CID91013258
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
SMILESCOc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCOC3)cc2C#N)cc1
InChIInChI=1S/C26H31NO9/c1-32-18-5-3-15(4-6-18)9-16-10-20(21(11-17(16)12-27)35-19-7-8-34-14-19)26(33-2)25(31)24(30)23(29)22(13-28)36-26/h3-6,10-11,19,22-25,28-31H,7-9,13-14H2,1-2H3/t19?,22-,23-,24+,25-,26+/m1/s1
InChIKeyVTPICQUJZDHCFQ-IGBUEQETSA-N
XLogP0.60
TPSA150.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile (CID 91013258) is 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile is COc1ccc(Cc2cc([C@]3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3CCOC3)cc2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
The InChIKey is VTPICQUJZDHCFQ-IGBUEQETSA-N. The full InChI is InChI=1S/C26H31NO9/c1-32-18-5-3-15(4-6-18)9-16-10-20(21(11-17(16)12-27)35-19-7-8-34-14-19)26(33-2)25(31)24(30)23(29)22(13-28)36-26/h3-6,10-11,19,22-25,28-31H,7-9,13-14H2,1-2H3/t19?,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile?
2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile has a molecular weight of 501.53 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile is sourced from PubChem (CID 91013258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).