(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26O10 — CID 71405042

IUPAC(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18-,19-,20+,22+/m0/s1
InChIKeyIJMWYFHXJWRHQH-ADTPJERDSA-N
MW450.44 g/mol
LogP0.35
Rot. Bonds5

About (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71405042) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71405042
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Name(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18-,19-,20+,22+/m0/s1
InChIKeyIJMWYFHXJWRHQH-ADTPJERDSA-N
XLogP0.35
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20979947
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(2S,3R,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163118535
2-[3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 22524435
2-[3-hydroxy-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromene-3,5,7-triol
CID 163171247
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 154812426
(2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163160012
(3S,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10137895
(3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10160171
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71405042) is (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IJMWYFHXJWRHQH-ADTPJERDSA-N. The full InChI is InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18-,19-,20+,22+/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 450.44 g/mol, XLogP of 0.35, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71405042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).