[(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

C26H32O13 — CID 11192111

IUPAC[(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
SMILESO=C(OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1
InChIInChI=1S/C26H32O13/c27-16-5-1-14(2-6-16)9-10-35-24-21(31)20(30)19(29)18(39-24)11-36-25-22(32)26(34,13-38-25)12-37-23(33)15-3-7-17(28)8-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKeyCMKXQAFCXALXCG-RMOHBAFUSA-N
MW552.53 g/mol
LogP-1.21
Rot. Bonds10

About [(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

[(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 (PubChem CID 11192111) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11192111
Molecular FormulaC26H32O13
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Name[(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
SMILESO=C(OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1
InChIInChI=1S/C26H32O13/c27-16-5-1-14(2-6-16)9-10-35-24-21(31)20(30)19(29)18(39-24)11-36-25-22(32)26(34,13-38-25)12-37-23(33)15-3-7-17(28)8-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKeyCMKXQAFCXALXCG-RMOHBAFUSA-N
XLogP-1.21
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 5-1.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze [(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 with MolForge

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Related Compounds

[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
[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate
CID 73027658
[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
(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 11972324
[(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
(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
CID 54582487
[(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
[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
CID 6326102
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979
[5-[4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl benzoate
CID 72831661
(2R,3R,4R,5S,6S)-2-(2-phenylethoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162882757
2-[2-(4-methoxyphenyl)ethoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 71262891

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1.
What is the InChIKey of [(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?
The InChIKey is CMKXQAFCXALXCG-RMOHBAFUSA-N. The full InChI is InChI=1S/C26H32O13/c27-16-5-1-14(2-6-16)9-10-35-24-21(31)20(30)19(29)18(39-24)11-36-25-22(32)26(34,13-38-25)12-37-23(33)15-3-7-17(28)8-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 552.53 g/mol, XLogP of -1.21, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11192111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).