[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate

C25H30O13 — CID 11156927

IUPAC[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
SMILESO=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(CO)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1
InChIInChI=1S/C25H30O13/c26-9-13-1-7-16(8-2-13)36-23-20(19(30)18(29)17(10-27)37-23)38-24-21(31)25(33,12-35-24)11-34-22(32)14-3-5-15(28)6-4-14/h1-8,17-21,23-24,26-31,33H,9-12H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1
InChIKeyWIMAHNFFARKNJF-KXQNOTADSA-N
MW538.50 g/mol
LogP-1.61
Rot. Bonds9

About [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate

[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate (PubChem CID 11156927) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
PubChem CID11156927
Molecular FormulaC25H30O13
Molecular Weight538.50 g/mol
Exact Mass538.17
IUPAC Name[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
SMILESO=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(CO)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1
InChIInChI=1S/C25H30O13/c26-9-13-1-7-16(8-2-13)36-23-20(19(30)18(29)17(10-27)37-23)38-24-21(31)25(33,12-35-24)11-34-22(32)14-3-5-15(28)6-4-14/h1-8,17-21,23-24,26-31,33H,9-12H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1
InChIKeyWIMAHNFFARKNJF-KXQNOTADSA-N
XLogP-1.61
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate with MolForge

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Related Compounds

[5-[4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl benzoate
CID 72831661
[5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 162846825
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 162996856
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol
CID 10668916
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-hex-2-enoate
CID 100998010
[5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162992008
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 11399341
[(3S,4S,5S)-5-[(2S,3R,4S,5S,6S)-2-[4-[(Z)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162939491
[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate
CID 11192111
[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163082538
[(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 162948623
[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163054358

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate (CID 11156927) is [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate is O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(CO)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1.
What is the InChIKey of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?
The InChIKey is WIMAHNFFARKNJF-KXQNOTADSA-N. The full InChI is InChI=1S/C25H30O13/c26-9-13-1-7-16(8-2-13)36-23-20(19(30)18(29)17(10-27)37-23)38-24-21(31)25(33,12-35-24)11-34-22(32)14-3-5-15(28)6-4-14/h1-8,17-21,23-24,26-31,33H,9-12H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1.
What are the key properties of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate?
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate has a molecular weight of 538.50 g/mol, XLogP of -1.61, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 11156927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).