2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C23H27NO8 — CID 131728196

IUPAC2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCOCCOc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1
InChIInChI=1S/C23H27NO8/c1-30-8-9-31-18-6-2-14(3-7-18)10-16-11-17(5-4-15(16)12-24)23(29)22(28)21(27)20(26)19(13-25)32-23/h2-7,11,19-22,25-29H,8-10,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyMVHQZLSXEHNLPX-XNBWIAOKSA-N
MW445.47 g/mol
LogP-0.21
Rot. Bonds8

About 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 131728196) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID131728196
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCOCCOc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1
InChIInChI=1S/C23H27NO8/c1-30-8-9-31-18-6-2-14(3-7-18)10-16-11-17(5-4-15(16)12-24)23(29)22(28)21(27)20(26)19(13-25)32-23/h2-7,11,19-22,25-29H,8-10,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyMVHQZLSXEHNLPX-XNBWIAOKSA-N
XLogP-0.21
TPSA152.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 131728196) is 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is COCCOc1ccc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1.
What is the InChIKey of 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is MVHQZLSXEHNLPX-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H27NO8/c1-30-8-9-31-18-6-2-14(3-7-18)10-16-11-17(5-4-15(16)12-24)23(29)22(28)21(27)20(26)19(13-25)32-23/h2-7,11,19-22,25-29H,8-10,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 445.47 g/mol, XLogP of -0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 131728196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).