2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone

C21H24O11 — CID 101405796

IUPAC2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C21H24O11/c1-30-16-4-9(2-3-12(16)24)13(25)7-11-14(26)5-10(23)6-15(11)31-21-20(29)19(28)18(27)17(8-22)32-21/h2-6,17-24,26-29H,7-8H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyKMLFMKXJIJIQFN-YMQHIKHWSA-N
MW452.41 g/mol
LogP-0.58
Rot. Bonds7

About 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone

2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 101405796) has the molecular formula C21H24O11 and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID101405796
Molecular FormulaC21H24O11
Molecular Weight452.41 g/mol
Exact Mass452.13
IUPAC Name2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C21H24O11/c1-30-16-4-9(2-3-12(16)24)13(25)7-11-14(26)5-10(23)6-15(11)31-21-20(29)19(28)18(27)17(8-22)32-21/h2-6,17-24,26-29H,7-8H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyKMLFMKXJIJIQFN-YMQHIKHWSA-N
XLogP-0.58
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-[3-hydroxy-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85446955
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 59928127
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The IUPAC name of 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 101405796) is 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone is COc1cc(C(=O)Cc2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The InChIKey is KMLFMKXJIJIQFN-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H24O11/c1-30-16-4-9(2-3-12(16)24)13(25)7-11-14(26)5-10(23)6-15(11)31-21-20(29)19(28)18(27)17(8-22)32-21/h2-6,17-24,26-29H,7-8H2,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 452.41 g/mol, XLogP of -0.58, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 101405796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).