(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

C22H34O11 — CID 102283452

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)31-22-20(29)18(27)16(25)14(33-22)8-30-21-19(28)17(26)15(24)13(7-23)32-21/h4-6,9,13-29H,7-8H2,1-3H3/t13-,14-,15-,16-,17+,18+,19+,20-,21-,22-/m1/s1
InChIKeyQGIZNTXAQFKNMG-PMGLHVRKSA-N
MW474.50 g/mol
LogP-1.88
Rot. Bonds7

About (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 102283452) has the molecular formula C22H34O11 and a molecular weight of 474.50 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID102283452
Molecular FormulaC22H34O11
Molecular Weight474.50 g/mol
Exact Mass474.21
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)31-22-20(29)18(27)16(25)14(33-22)8-30-21-19(28)17(26)15(24)13(7-23)32-21/h4-6,9,13-29H,7-8H2,1-3H3/t13-,14-,15-,16-,17+,18+,19+,20-,21-,22-/m1/s1
InChIKeyQGIZNTXAQFKNMG-PMGLHVRKSA-N
XLogP-1.88
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.50
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxyoxane-3,4,5-triol
CID 163195302
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(1-hydroxyethyl)-3-methylphenoxy]oxane-3,4,5-triol
CID 162842241
2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433
2-[[6-(2,4-dichloro-5-hydroxy-3-methylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163067634
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 56670901
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101456183
2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 162907437
(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-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 102283452) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is Cc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is QGIZNTXAQFKNMG-PMGLHVRKSA-N. The full InChI is InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)31-22-20(29)18(27)16(25)14(33-22)8-30-21-19(28)17(26)15(24)13(7-23)32-21/h4-6,9,13-29H,7-8H2,1-3H3/t13-,14-,15-,16-,17+,18+,19+,20-,21-,22-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 474.50 g/mol, XLogP of -1.88, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 102283452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).