(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H32O10 — CID 172871467

IUPAC(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCc2cc(OC)c(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc(OC)c1
InChIInChI=1S/C24H32O10/c1-29-15-7-13(8-16(11-15)30-2)5-6-14-9-17(31-3)23(32-4)18(10-14)33-24-22(28)21(27)20(26)19(12-25)34-24/h7-11,19-22,24-28H,5-6,12H2,1-4H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyNEXHHEJIGHNHEX-WKKMNAASSA-N
MW480.51 g/mol
LogP0.68
Rot. Bonds10

About (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172871467) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID172871467
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCc2cc(OC)c(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc(OC)c1
InChIInChI=1S/C24H32O10/c1-29-15-7-13(8-16(11-15)30-2)5-6-14-9-17(31-3)23(32-4)18(10-14)33-24-22(28)21(27)20(26)19(12-25)34-24/h7-11,19-22,24-28H,5-6,12H2,1-4H3/t19-,20-,21+,22-,24-/m1/s1
InChIKeyNEXHHEJIGHNHEX-WKKMNAASSA-N
XLogP0.68
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
2-[3-hydroxy-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85446955
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[3-[2,3,4-trimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl]phenoxy]oxane-3,4,5-triol
CID 11050661
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118600
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172871467) is (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(CCc2cc(OC)c(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc(OC)c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NEXHHEJIGHNHEX-WKKMNAASSA-N. The full InChI is InChI=1S/C24H32O10/c1-29-15-7-13(8-16(11-15)30-2)5-6-14-9-17(31-3)23(32-4)18(10-14)33-24-22(28)21(27)20(26)19(12-25)34-24/h7-11,19-22,24-28H,5-6,12H2,1-4H3/t19-,20-,21+,22-,24-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 480.51 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172871467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).