(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O9 — CID 162896256

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C15H22O9/c16-5-9(19)14(7-1-3-8(18)4-2-7)24-15-13(22)12(21)11(20)10(6-17)23-15/h1-4,9-22H,5-6H2/t9-,10-,11-,12+,13-,14-,15+/m1/s1
InChIKeyPESNXVJICRFESF-PPHWHCQRSA-N
MW346.33 g/mol
LogP-2.40
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162896256) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162896256
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C15H22O9/c16-5-9(19)14(7-1-3-8(18)4-2-7)24-15-13(22)12(21)11(20)10(6-17)23-15/h1-4,9-22H,5-6H2/t9-,10-,11-,12+,13-,14-,15+/m1/s1
InChIKeyPESNXVJICRFESF-PPHWHCQRSA-N
XLogP-2.40
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.33
LogP ≤ 5-2.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162896256) is (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PESNXVJICRFESF-PPHWHCQRSA-N. The full InChI is InChI=1S/C15H22O9/c16-5-9(19)14(7-1-3-8(18)4-2-7)24-15-13(22)12(21)11(20)10(6-17)23-15/h1-4,9-22H,5-6H2/t9-,10-,11-,12+,13-,14-,15+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 346.33 g/mol, XLogP of -2.40, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162896256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).