(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol

C26H36O11 — CID 57328303

IUPAC(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C26H36O11/c1-14-22(29)24(31)25(32)26(35-14)37-18-9-7-16(12-20(18)34-3)23(30)21(13-28)36-17-8-6-15(5-4-10-27)11-19(17)33-2/h6-9,11-12,14,21-32H,4-5,10,13H2,1-3H3/t14-,21?,22-,23?,24+,25+,26-/m0/s1
InChIKeyHIUDWBOYZUJHOV-GBKJYPAESA-N
MW524.56 g/mol
LogP0.31
Rot. Bonds12

About (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol (PubChem CID 57328303) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
PubChem CID57328303
Molecular FormulaC26H36O11
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C26H36O11/c1-14-22(29)24(31)25(32)26(35-14)37-18-9-7-16(12-20(18)34-3)23(30)21(13-28)36-17-8-6-15(5-4-10-27)11-19(17)33-2/h6-9,11-12,14,21-32H,4-5,10,13H2,1-3H3/t14-,21?,22-,23?,24+,25+,26-/m0/s1
InChIKeyHIUDWBOYZUJHOV-GBKJYPAESA-N
XLogP0.31
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-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

3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 87688162
4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol
CID 123471196
(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162944317
(2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 163075845
(2S,3S,4R,5R,6S)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905257
(2R,3R,4R,5S,6S)-2-[3-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886477
(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 15098565
2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 78088390
(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826788
(2S,3R,4R,5R,6R)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826789
1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 87688160
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol (CID 57328303) is (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol is COc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is HIUDWBOYZUJHOV-GBKJYPAESA-N. The full InChI is InChI=1S/C26H36O11/c1-14-22(29)24(31)25(32)26(35-14)37-18-9-7-16(12-20(18)34-3)23(30)21(13-28)36-17-8-6-15(5-4-10-27)11-19(17)33-2/h6-9,11-12,14,21-32H,4-5,10,13H2,1-3H3/t14-,21?,22-,23?,24+,25+,26-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 524.56 g/mol, XLogP of 0.31, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 57328303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).