(2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22O6 — CID 58843421

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O6/c22-11-17-18(23)19(24)20(25)21(27-17)14-6-3-4-12(8-14)9-15-10-13-5-1-2-7-16(13)26-15/h1-8,10,17-25H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyPNMHKVIHICBNQB-ADAARDCZSA-N
MW370.40 g/mol
LogP1.54
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843421) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843421
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O6/c22-11-17-18(23)19(24)20(25)21(27-17)14-6-3-4-12(8-14)9-15-10-13-5-1-2-7-16(13)26-15/h1-8,10,17-25H,9,11H2/t17-,18-,19+,20-,21+/m1/s1
InChIKeyPNMHKVIHICBNQB-ADAARDCZSA-N
XLogP1.54
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843421) is (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PNMHKVIHICBNQB-ADAARDCZSA-N. The full InChI is InChI=1S/C21H22O6/c22-11-17-18(23)19(24)20(25)21(27-17)14-6-3-4-12(8-14)9-15-10-13-5-1-2-7-16(13)26-15/h1-8,10,17-25H,9,11H2/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 370.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(1-benzofuran-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).