(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H28O9 — CID 162985840

IUPAC(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(C)(C)O)cc1O
InChIInChI=1S/C18H28O9/c1-18(2,24)5-4-9-6-10(20)12(25-3)7-11(9)26-17-16(23)15(22)14(21)13(8-19)27-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyXIYRREQXNAQAFN-NQNKBUKLSA-N
MW388.41 g/mol
LogP-0.72
Rot. Bonds7

About (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162985840) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162985840
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(C)(C)O)cc1O
InChIInChI=1S/C18H28O9/c1-18(2,24)5-4-9-6-10(20)12(25-3)7-11(9)26-17-16(23)15(22)14(21)13(8-19)27-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyXIYRREQXNAQAFN-NQNKBUKLSA-N
XLogP-0.72
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-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

(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
2-[3-hydroxy-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85446955
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 56670901
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol
CID 5318401
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162985840) is (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(C)(C)O)cc1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XIYRREQXNAQAFN-NQNKBUKLSA-N. The full InChI is InChI=1S/C18H28O9/c1-18(2,24)5-4-9-6-10(20)12(25-3)7-11(9)26-17-16(23)15(22)14(21)13(8-19)27-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 388.41 g/mol, XLogP of -0.72, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162985840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).