[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate

C15H20O7 — CID 10018393

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C15H20O7/c1-8(9-5-3-2-4-6-9)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h2-6,8,10-13,15-19H,7H2,1H3/t8-,10+,11+,12-,13+,15-/m0/s1
InChIKeyWXBCRKUQRVVFDZ-WCFYRMBBSA-N
MW312.32 g/mol
LogP-0.87
Rot. Bonds4

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate (PubChem CID 10018393) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate
PubChem CID10018393
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C15H20O7/c1-8(9-5-3-2-4-6-9)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h2-6,8,10-13,15-19H,7H2,1H3/t8-,10+,11+,12-,13+,15-/m0/s1
InChIKeyWXBCRKUQRVVFDZ-WCFYRMBBSA-N
XLogP-0.87
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Phenylethyl beta-D-glucopyranoside
CID 11289099
Benzoyl-I2-d-glucoside
CID 12314096
2-phenylethyl beta-D-glucopyranoside
CID 468284
Ibuprofen glucuronide
CID 163959
xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside
CID 16681750
2-Phenylethyl D-glucopyranoside
CID 11044282
Hydroxychlorobactene glucoside laurate
CID 102427360
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CID 92278491
4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide
CID 124202082
(1R,3R,5R,9R,13R)-9-(hydroxymethyl)-3-(4-phenylbutyl)-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
CID 44158301
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol
CID 49855777
(1S,3R,5R,9R,13R)-9-(hydroxymethyl)-16,16-dimethyl-3-(4-phenylbutyl)-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
CID 52948258

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate (CID 10018393) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate is C[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate?
The InChIKey is WXBCRKUQRVVFDZ-WCFYRMBBSA-N. The full InChI is InChI=1S/C15H20O7/c1-8(9-5-3-2-4-6-9)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h2-6,8,10-13,15-19H,7H2,1H3/t8-,10+,11+,12-,13+,15-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate has a molecular weight of 312.32 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 10018393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).