[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate

C24H30O11 — CID 124905231

IUPAC[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
SMILESC[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3/t13-,18-,19-,20+,21-,22-,24-/m0/s1
InChIKeyFKMASXTUONWHBB-CFAMDGMWSA-N
MW494.49 g/mol
LogP-1.03
Rot. Bonds9

About [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate

[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate (PubChem CID 124905231) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate.

Molecular Properties

Compound Name[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
PubChem CID124905231
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
SMILESC[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3/t13-,18-,19-,20+,21-,22-,24-/m0/s1
InChIKeyFKMASXTUONWHBB-CFAMDGMWSA-N
XLogP-1.03
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.49
LogP ≤ 5-1.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate with MolForge

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Related Compounds

[4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate
CID 95790001
3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid
CID 162863212
bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate
CID 91100198
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
CID 163104604
2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 163106390
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate
CID 10409977
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
CID 101499282
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
CID 162959716

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate?
The IUPAC name of [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate (CID 124905231) is [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate.
What is the SMILES notation for [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate?
The canonical SMILES for [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate is C[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate?
The InChIKey is FKMASXTUONWHBB-CFAMDGMWSA-N. The full InChI is InChI=1S/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3/t13-,18-,19-,20+,21-,22-,24-/m0/s1.
What are the key properties of [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate?
[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate has a molecular weight of 494.49 g/mol, XLogP of -1.03, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2S,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate is sourced from PubChem (CID 124905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).