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

C26H30O14 — CID 25101248

IUPAC(2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H30O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-6,15,18-22,24-35H,7-9H2/t15-,18-,19+,20-,21+,22+,24-,25+,26-/m1/s1
InChIKeyIAIDGNCMSAUILD-ZBLUDOBHSA-N
MW566.51 g/mol
LogP-1.61
Rot. Bonds6

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

(2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 25101248) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID25101248
Molecular FormulaC26H30O14
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name(2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H30O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-6,15,18-22,24-35H,7-9H2/t15-,18-,19+,20-,21+,22+,24-,25+,26-/m1/s1
InChIKeyIAIDGNCMSAUILD-ZBLUDOBHSA-N
XLogP-1.61
TPSA228.22 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 5-1.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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

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Related Compounds

3-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162982826
3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 10438202
(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72734294
2-[[(6S)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-6-methyloxane-3,4,5-triol
CID 45047853
(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride
CID 171666928
3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 75061252
(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
3-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162987890
(2S,3R,4S,5S,6R)-2-[5-(5,7-dihydroxy-4H-chromen-2-yl)-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162915129
(2R,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171378886
2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one
CID 162933050
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162894276

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 25101248) is (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Oc3cc(O)cc(O)c3C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is IAIDGNCMSAUILD-ZBLUDOBHSA-N. The full InChI is InChI=1S/C26H30O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-6,15,18-22,24-35H,7-9H2/t15-,18-,19+,20-,21+,22+,24-,25+,26-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?
(2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 566.51 g/mol, XLogP of -1.61, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 25101248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).