(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid

C21H22O9 — CID 73350750

IUPAC(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid
SMILESO=C(OC[C@H]1O[C@@H](O[C@@H](C(=O)O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1
InChIKeyWYYUKFFHGFCNBT-MBPYKEKKSA-N
MW418.40 g/mol
LogP0.49
Rot. Bonds7

About (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid

(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid (PubChem CID 73350750) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid
PubChem CID73350750
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid
SMILESO=C(OC[C@H]1O[C@@H](O[C@@H](C(=O)O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1
InChIKeyWYYUKFFHGFCNBT-MBPYKEKKSA-N
XLogP0.49
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid (CID 73350750) is (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid is O=C(OC[C@H]1O[C@@H](O[C@@H](C(=O)O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid?
The InChIKey is WYYUKFFHGFCNBT-MBPYKEKKSA-N. The full InChI is InChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1.
What are the key properties of (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid?
(2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid has a molecular weight of 418.40 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid is sourced from PubChem (CID 73350750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).