(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid

C14H18O7 — CID 24862077

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyHIXLLXLCNONZRH-BYNIDDHOSA-N
MW298.29 g/mol
LogP-0.86
Rot. Bonds5

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid (PubChem CID 24862077) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid
PubChem CID24862077
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyHIXLLXLCNONZRH-BYNIDDHOSA-N
XLogP-0.86
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid (CID 24862077) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid?
The InChIKey is HIXLLXLCNONZRH-BYNIDDHOSA-N. The full InChI is InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 24862077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).