(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

C21H24O9 — CID 44584170

IUPAC(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1
InChIKeySQJLTDFIOMWZDE-QUYVSAIISA-N
MW420.41 g/mol
LogP0.69
Rot. Bonds3

About (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 44584170) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID44584170
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1
InChIKeySQJLTDFIOMWZDE-QUYVSAIISA-N
XLogP0.69
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 44584170) is (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is SQJLTDFIOMWZDE-QUYVSAIISA-N. The full InChI is InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 420.41 g/mol, XLogP of 0.69, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 44584170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).