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

C21H32O12 — CID 24879013

IUPAC(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1
InChIInChI=1S/C21H32O12/c1-2-29-9-10-3-5-11(6-4-10)30-21-18(28)19(15(25)13(8-23)32-21)33-20-17(27)16(26)14(24)12(7-22)31-20/h3-6,12-28H,2,7-9H2,1H3/t12-,13-,14-,15-,16+,17-,18-,19+,20+,21-/m1/s1
InChIKeyAJDXQSQMUNWWHR-LIFQWCEDSA-N
MW476.48 g/mol
LogP-2.77
Rot. Bonds9

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

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24879013) has the molecular formula C21H32O12 and a molecular weight of 476.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24879013
Molecular FormulaC21H32O12
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1
InChIInChI=1S/C21H32O12/c1-2-29-9-10-3-5-11(6-4-10)30-21-18(28)19(15(25)13(8-23)32-21)33-20-17(27)16(26)14(24)12(7-22)31-20/h3-6,12-28H,2,7-9H2,1H3/t12-,13-,14-,15-,16+,17-,18-,19+,20+,21-/m1/s1
InChIKeyAJDXQSQMUNWWHR-LIFQWCEDSA-N
XLogP-2.77
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.48
LogP ≤ 5-2.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24879013) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCOCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AJDXQSQMUNWWHR-LIFQWCEDSA-N. The full InChI is InChI=1S/C21H32O12/c1-2-29-9-10-3-5-11(6-4-10)30-21-18(28)19(15(25)13(8-23)32-21)33-20-17(27)16(26)14(24)12(7-22)31-20/h3-6,12-28H,2,7-9H2,1H3/t12-,13-,14-,15-,16+,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 476.48 g/mol, XLogP of -2.77, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24879013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).