(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid

C14H16O8 — CID 102064742

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16O8/c15-8(6-7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyABWSRRGSWCOZTG-BYNIDDHOSA-N
MW312.27 g/mol
LogP-1.34
Rot. Bonds4

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid (PubChem CID 102064742) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
PubChem CID102064742
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
SMILESO=C(Cc1ccccc1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16O8/c15-8(6-7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyABWSRRGSWCOZTG-BYNIDDHOSA-N
XLogP-1.34
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid (CID 102064742) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid is O=C(Cc1ccccc1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid?
The InChIKey is ABWSRRGSWCOZTG-BYNIDDHOSA-N. The full InChI is InChI=1S/C14H16O8/c15-8(6-7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of -1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 102064742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).