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

C22H26O12 — CID 86337936

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26O12/c1-29-13-8-11(23)4-5-12(13)33-22-20(27)19(26)18(25)16(34-22)9-32-21(28)10-6-14(30-2)17(24)15(7-10)31-3/h4-8,16,18-20,22-27H,9H2,1-3H3/t16-,18-,19+,20-,22-/m1/s1
InChIKeyZPJXHZWSVVTKED-QKYBYQKWSA-N
MW482.44 g/mol
LogP0.17
Rot. Bonds8

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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 86337936) has the molecular formula C22H26O12 and a molecular weight of 482.44 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID86337936
Molecular FormulaC22H26O12
Molecular Weight482.44 g/mol
Exact Mass482.14
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26O12/c1-29-13-8-11(23)4-5-12(13)33-22-20(27)19(26)18(25)16(34-22)9-32-21(28)10-6-14(30-2)17(24)15(7-10)31-3/h4-8,16,18-20,22-27H,9H2,1-3H3/t16-,18-,19+,20-,22-/m1/s1
InChIKeyZPJXHZWSVVTKED-QKYBYQKWSA-N
XLogP0.17
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
[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-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-1-hydroxypropan-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163011344
8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-chromene-5-carboxylic acid
CID 162836218
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[(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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [(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) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)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-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is ZPJXHZWSVVTKED-QKYBYQKWSA-N. The full InChI is InChI=1S/C22H26O12/c1-29-13-8-11(23)4-5-12(13)33-22-20(27)19(26)18(25)16(34-22)9-32-21(28)10-6-14(30-2)17(24)15(7-10)31-3/h4-8,16,18-20,22-27H,9H2,1-3H3/t16-,18-,19+,20-,22-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 482.44 g/mol, XLogP of 0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 86337936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).