(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H32O12 — CID 25114740

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(C(O)C[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2O)cc1
InChIInChI=1S/C21H32O12/c1-30-10-4-2-9(3-5-10)12(24)6-11-15(25)19(14(8-23)31-20(11)29)33-21-18(28)17(27)16(26)13(7-22)32-21/h2-5,11-29H,6-8H2,1H3/t11-,12?,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyWJQRGIYGQIUOEK-SQHIOGBHSA-N
MW476.48 g/mol
LogP-3.01
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25114740) has the molecular formula C21H32O12 and a molecular weight of 476.48 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25114740
Molecular FormulaC21H32O12
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(C(O)C[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2O)cc1
InChIInChI=1S/C21H32O12/c1-30-10-4-2-9(3-5-10)12(24)6-11-15(25)19(14(8-23)31-20(11)29)33-21-18(28)17(27)16(26)13(7-22)32-21/h2-5,11-29H,6-8H2,1H3/t11-,12?,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyWJQRGIYGQIUOEK-SQHIOGBHSA-N
XLogP-3.01
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.48
LogP ≤ 5-3.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4R,5S,6R)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 25114738
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 161112162
(2R,3R,4R,5S,6S)-2-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598317
(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 140557407
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 173144447
(2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5287805
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 91861230
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6540298
(3S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91290100
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 124904106

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25114740) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(C(O)C[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WJQRGIYGQIUOEK-SQHIOGBHSA-N. The full InChI is InChI=1S/C21H32O12/c1-30-10-4-2-9(3-5-10)12(24)6-11-15(25)19(14(8-23)31-20(11)29)33-21-18(28)17(27)16(26)13(7-22)32-21/h2-5,11-29H,6-8H2,1H3/t11-,12?,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 476.48 g/mol, XLogP of -3.01, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25114740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).