ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate

C22H32O13 — CID 73355243

IUPACethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate
SMILESCCOC(=O)[C@H](O[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)c1ccccc1
InChIInChI=1S/C22H32O13/c1-2-31-20(30)19(10-6-4-3-5-7-10)35-22-18(29)16(27)14(25)12(34-22)9-32-21-17(28)15(26)13(24)11(8-23)33-21/h3-7,11-19,21-29H,2,8-9H2,1H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-,21-,22+/m1/s1
InChIKeyFHEGHWWLQLFYEI-OVEFDYOPSA-N
MW504.49 g/mol
LogP-3.07
Rot. Bonds9

About ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate

ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate (PubChem CID 73355243) has the molecular formula C22H32O13 and a molecular weight of 504.49 g/mol. Its IUPAC name is ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate
PubChem CID73355243
Molecular FormulaC22H32O13
Molecular Weight504.49 g/mol
Exact Mass504.18
IUPAC Nameethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate
SMILESCCOC(=O)[C@H](O[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)c1ccccc1
InChIInChI=1S/C22H32O13/c1-2-31-20(30)19(10-6-4-3-5-7-10)35-22-18(29)16(27)14(25)12(34-22)9-32-21-17(28)15(26)13(24)11(8-23)33-21/h3-7,11-19,21-29H,2,8-9H2,1H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-,21-,22+/m1/s1
InChIKeyFHEGHWWLQLFYEI-OVEFDYOPSA-N
XLogP-3.07
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-3.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate?
The IUPAC name of ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate (CID 73355243) is ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate.
What is the SMILES notation for ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate?
The canonical SMILES for ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate is CCOC(=O)[C@H](O[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)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate?
The InChIKey is FHEGHWWLQLFYEI-OVEFDYOPSA-N. The full InChI is InChI=1S/C22H32O13/c1-2-31-20(30)19(10-6-4-3-5-7-10)35-22-18(29)16(27)14(25)12(34-22)9-32-21-17(28)15(26)13(24)11(8-23)33-21/h3-7,11-19,21-29H,2,8-9H2,1H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-,21-,22+/m1/s1.
What are the key properties of ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate?
ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate has a molecular weight of 504.49 g/mol, XLogP of -3.07, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate is sourced from PubChem (CID 73355243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).