(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O14 — CID 171933562

IUPAC(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(O)c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H34O14/c1-9-4-14(29)12(6-15(9)38-26-24(36)22(34)20(32)17(8-28)40-26)13-5-11(3-10(2)18(13)30)37-25-23(35)21(33)19(31)16(7-27)39-25/h3-6,16-17,19-36H,7-8H2,1-2H3/t16-,17-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKeyROIAIYQWTBKJJS-MPBWFABASA-N
MW570.54 g/mol
LogP-2.26
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171933562) has the molecular formula C26H34O14 and a molecular weight of 570.54 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID171933562
Molecular FormulaC26H34O14
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1cc(O)c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H34O14/c1-9-4-14(29)12(6-15(9)38-26-24(36)22(34)20(32)17(8-28)40-26)13-5-11(3-10(2)18(13)30)37-25-23(35)21(33)19(31)16(7-27)39-25/h3-6,16-17,19-36H,7-8H2,1-2H3/t16-,17-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKeyROIAIYQWTBKJJS-MPBWFABASA-N
XLogP-2.26
TPSA239.22 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 5-2.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol
CID 171933567
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171933562) is (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1cc(O)c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ROIAIYQWTBKJJS-MPBWFABASA-N. The full InChI is InChI=1S/C26H34O14/c1-9-4-14(29)12(6-15(9)38-26-24(36)22(34)20(32)17(8-28)40-26)13-5-11(3-10(2)18(13)30)37-25-23(35)21(33)19(31)16(7-27)39-25/h3-6,16-17,19-36H,7-8H2,1-2H3/t16-,17-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 570.54 g/mol, XLogP of -2.26, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171933562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).