3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one

C21H23NO8 — CID 163066950

IUPAC3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccccn2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H23NO8/c1-28-16-10-12(5-7-14(24)13-4-2-3-9-22-13)6-8-15(16)29-21-20(27)19(26)18(25)17(11-23)30-21/h2-10,17-21,23,25-27H,11H2,1H3
InChIKeyYZJZNRCBNBKMAS-UHFFFAOYSA-N
MW417.41 g/mol
LogP0.17
Rot. Bonds7

About 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one

3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 163066950) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
PubChem CID163066950
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccccn2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H23NO8/c1-28-16-10-12(5-7-14(24)13-4-2-3-9-22-13)6-8-15(16)29-21-20(27)19(26)18(25)17(11-23)30-21/h2-10,17-21,23,25-27H,11H2,1H3
InChIKeyYZJZNRCBNBKMAS-UHFFFAOYSA-N
XLogP0.17
TPSA138.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
(1E,6E)-5-hydroxy-1,7-bis[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 136750321
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 163189627
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
(E)-3-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 25245998
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one (CID 163066950) is 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one is COc1cc(C=CC(=O)c2ccccn2)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is YZJZNRCBNBKMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-28-16-10-12(5-7-14(24)13-4-2-3-9-22-13)6-8-15(16)29-21-20(27)19(26)18(25)17(11-23)30-21/h2-10,17-21,23,25-27H,11H2,1H3.
What are the key properties of 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?
3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 417.41 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 163066950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).