[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C23H28O11 — CID 56642349

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(CCO)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C23H28O11/c1-30-15-9-13(10-16(31-2)18(15)25)22(29)32-11-17-19(26)20(27)21(28)23(34-17)33-14-5-3-12(4-6-14)7-8-24/h3-6,9-10,17,19-21,23-28H,7-8,11H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyILOSHUVHGPTFJM-OXUVVOBNSA-N
MW480.47 g/mol
LogP-0.01
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 56642349) has the molecular formula C23H28O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID56642349
Molecular FormulaC23H28O11
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(CCO)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C23H28O11/c1-30-15-9-13(10-16(31-2)18(15)25)22(29)32-11-17-19(26)20(27)21(28)23(34-17)33-14-5-3-12(4-6-14)7-8-24/h3-6,9-10,17,19-21,23-28H,7-8,11H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyILOSHUVHGPTFJM-OXUVVOBNSA-N
XLogP-0.01
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162902113
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 162838771
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
CID 163014249
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutoxy)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 131700897
[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,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162996724
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 56642349) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccc(CCO)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is ILOSHUVHGPTFJM-OXUVVOBNSA-N. The full InChI is InChI=1S/C23H28O11/c1-30-15-9-13(10-16(31-2)18(15)25)22(29)32-11-17-19(26)20(27)21(28)23(34-17)33-14-5-3-12(4-6-14)7-8-24/h3-6,9-10,17,19-21,23-28H,7-8,11H2,1-2H3/t17-,19-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 480.47 g/mol, XLogP of -0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 56642349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).