[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate

C20H23NO9 — CID 73157791

IUPAC[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESN#CC(=CCOC1OC(CO)C(O)C(O)C1O)COC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2
InChIKeyCUXBICPZQSXIEU-UHFFFAOYSA-N
MW421.40 g/mol
LogP-0.78
Rot. Bonds8

About [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate

[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 73157791) has the molecular formula C20H23NO9 and a molecular weight of 421.40 g/mol. Its IUPAC name is [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID73157791
Molecular FormulaC20H23NO9
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Name[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESN#CC(=CCOC1OC(CO)C(O)C(O)C1O)COC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2
InChIKeyCUXBICPZQSXIEU-UHFFFAOYSA-N
XLogP-0.78
TPSA169.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 131752441
[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 123447027
[2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 123407975
[(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 118052189
[(Z)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 177496421
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
[(2R)-3-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163188589
[3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5387775
[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162876463
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 73157791) is [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate is N#CC(=CCOC1OC(CO)C(O)C(O)C1O)COC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is CUXBICPZQSXIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2.
What are the key properties of [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate?
[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 421.40 g/mol, XLogP of -0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 73157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).