(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol

C21H22O10 — CID 163154010

IUPAC(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C21H22O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-27H,8H2,1H3/t14-,18+,19-,20?,21+/m1/s1
InChIKeyOKJWBTWIONKONQ-DDGIEKLDSA-N
MW434.40 g/mol
LogP0.74
Rot. Bonds4

About (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 163154010) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
PubChem CID163154010
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C21H22O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-27H,8H2,1H3/t14-,18+,19-,20?,21+/m1/s1
InChIKeyOKJWBTWIONKONQ-DDGIEKLDSA-N
XLogP0.74
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(2R,3S,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163182829
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 102487280
2-[2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 163163202
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 163180432
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-2H-chromene-5,7-diol
CID 163117610
(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163172216
(3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163172207
(3S,4R,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol
CID 163155650
(2R,3R,4R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-1-ium-3-yl]oxy]oxane-3,4,5-triol
CID 163155652
3-O-[[6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
CID 163131733
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 163122656

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol (CID 163154010) is (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol is COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is OKJWBTWIONKONQ-DDGIEKLDSA-N. The full InChI is InChI=1S/C21H22O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-27H,8H2,1H3/t14-,18+,19-,20?,21+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 434.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163154010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).