(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

C27H34O16 — CID 122371971

IUPAC(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H34O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-15-2-1-9(3-13(15)32)24-14(33)6-11-12(31)4-10(30)5-16(11)39-24/h1-5,14,17-38H,6-8H2/t14-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m1/s1
InChIKeyBIKCWJHYIDVVTF-GHMDBJHVSA-N
MW614.55 g/mol
LogP-3.16
Rot. Bonds7

About (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 122371971) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID122371971
Molecular FormulaC27H34O16
Molecular Weight614.55 g/mol
Exact Mass614.18
IUPAC Name(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H34O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-15-2-1-9(3-13(15)32)24-14(33)6-11-12(31)4-10(30)5-16(11)39-24/h1-5,14,17-38H,6-8H2/t14-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m1/s1
InChIKeyBIKCWJHYIDVVTF-GHMDBJHVSA-N
XLogP-3.16
TPSA268.68 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 5-3.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

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

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Related Compounds

(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 122371972
(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23258742
(2S,3R,4S,5S,6R)-2-[[(2R,3S)-3,7-dihydroxy-2-[4-hydroxy-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162909121
(3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90236747
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69251803
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
CID 71511815
(2R,3R,4S,5R,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102460990
(2S,3S,4S,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162896929
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 78054226
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
2-[2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163134592
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 122371971) is (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol is OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is BIKCWJHYIDVVTF-GHMDBJHVSA-N. The full InChI is InChI=1S/C27H34O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-15-2-1-9(3-13(15)32)24-14(33)6-11-12(31)4-10(30)5-16(11)39-24/h1-5,14,17-38H,6-8H2/t14-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m1/s1.
What are the key properties of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 614.55 g/mol, XLogP of -3.16, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 122371971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).