[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate

C31H34O16 — CID 162932094

IUPAC[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@@H](C)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-29(44-14(4)33)25(40)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23-,24+,25+,26-,29-,30+,31+/m0/s1
InChIKeyCAZIOXDBDLCNHU-JWDXHNQNSA-N
MW662.60 g/mol
LogP0.43
Rot. Bonds7

About [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 162932094) has the molecular formula C31H34O16 and a molecular weight of 662.60 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID162932094
Molecular FormulaC31H34O16
Molecular Weight662.60 g/mol
Exact Mass662.18
IUPAC Name[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@@H](C)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-29(44-14(4)33)25(40)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23-,24+,25+,26-,29-,30+,31+/m0/s1
InChIKeyCAZIOXDBDLCNHU-JWDXHNQNSA-N
XLogP0.43
TPSA241.11 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 73091833
[(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 122397442
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162948891
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11972389
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 162948890
[4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 74978087
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 98614604
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 124870838
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162993875
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162976832
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163103957
[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 162932094) is [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@@H](C)[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?
The InChIKey is CAZIOXDBDLCNHU-JWDXHNQNSA-N. The full InChI is InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-29(44-14(4)33)25(40)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23-,24+,25+,26-,29-,30+,31+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 662.60 g/mol, XLogP of 0.43, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 162932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).