4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one

C20H22O11 — CID 162925066

IUPAC4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one
SMILESCOc1ccc(C=Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)o2)cc1O
InChIInChI=1S/C20H22O11/c1-28-13-5-3-9(6-11(13)22)2-4-10-7-12(23)18(19(27)29-10)31-20-17(26)16(25)15(24)14(8-21)30-20/h2-7,14-17,20-26H,8H2,1H3/t14-,15-,16+,17-,20+/m1/s1
InChIKeyZAQHLKKETXFKKN-XDCWJTEKSA-N
MW438.39 g/mol
LogP-0.59
Rot. Bonds6

About 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one

4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one (PubChem CID 162925066) has the molecular formula C20H22O11 and a molecular weight of 438.39 g/mol. Its IUPAC name is 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one
PubChem CID162925066
Molecular FormulaC20H22O11
Molecular Weight438.39 g/mol
Exact Mass438.12
IUPAC Name4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one
SMILESCOc1ccc(C=Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)o2)cc1O
InChIInChI=1S/C20H22O11/c1-28-13-5-3-9(6-11(13)22)2-4-10-7-12(23)18(19(27)29-10)31-20-17(26)16(25)15(24)14(8-21)30-20/h2-7,14-17,20-26H,8H2,1H3/t14-,15-,16+,17-,20+/m1/s1
InChIKeyZAQHLKKETXFKKN-XDCWJTEKSA-N
XLogP-0.59
TPSA179.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one with MolForge

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Related Compounds

2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5062
(E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163186061
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45033634
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454
(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
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one?
The IUPAC name of 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one (CID 162925066) is 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one?
The canonical SMILES for 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one is COc1ccc(C=Cc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)o2)cc1O.
What is the InChIKey of 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one?
The InChIKey is ZAQHLKKETXFKKN-XDCWJTEKSA-N. The full InChI is InChI=1S/C20H22O11/c1-28-13-5-3-9(6-11(13)22)2-4-10-7-12(23)18(19(27)29-10)31-20-17(26)16(25)15(24)14(8-21)30-20/h2-7,14-17,20-26H,8H2,1H3/t14-,15-,16+,17-,20+/m1/s1.
What are the key properties of 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one?
4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one has a molecular weight of 438.39 g/mol, XLogP of -0.59, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one is sourced from PubChem (CID 162925066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).