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

C22H34O11 — CID 101203408

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

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

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101203408) has the molecular formula C22H34O11 and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101203408
Molecular FormulaC22H34O11
Molecular Weight474.50 g/mol
Exact Mass474.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/h4-6,9,13-29H,7-8H2,1-3H3/t13-,14-,15-,16-,17+,18+,19-,20-,21+,22-/m1/s1
InChIKeyCANZVHSCRTTZLU-FWAYYJKISA-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 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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Vanilloloside
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Medicarpin 3-O-glucoside
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Npc19578
CID 74328989
Phillyrin
CID 101712
beta-D-Glucopyranoside, 4-methylphenyl
CID 88447

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101203408) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[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-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CANZVHSCRTTZLU-FWAYYJKISA-N. The full InChI is InChI=1S/C22H34O11/c1-9(2)11-5-4-10(3)12(6-11)30-22-20(18(28)16(26)14(8-24)32-22)33-21-19(29)17(27)15(25)13(7-23)31-21/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 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)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 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-5-propan-2-ylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101203408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).