[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C29H32O15 — CID 162895134

IUPAC[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@H]1C
InChIInChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18-,21-,22-,23+,24-,25-,27+,28-,29-/m0/s1
InChIKeyRJQUXMJLUPJNPG-PPTCTKBKSA-N
MW620.56 g/mol
LogP-0.49
Rot. Bonds6

About [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 162895134) has the molecular formula C29H32O15 and a molecular weight of 620.56 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID162895134
Molecular FormulaC29H32O15
Molecular Weight620.56 g/mol
Exact Mass620.17
IUPAC Name[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@H]1C
InChIInChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18-,21-,22-,23+,24-,25-,27+,28-,29-/m0/s1
InChIKeyRJQUXMJLUPJNPG-PPTCTKBKSA-N
XLogP-0.49
TPSA246.04 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 5-0.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 74977476
8-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 98072941
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 5280641
8-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224199
[2-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 85270271
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 14681461
[(2R,3S,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 162952515
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74977691
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162956189
8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 156620300
(3S)-5-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 71665645
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162921450

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 162895134) is [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is RJQUXMJLUPJNPG-PPTCTKBKSA-N. The full InChI is InChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18-,21-,22-,23+,24-,25-,27+,28-,29-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 620.56 g/mol, XLogP of -0.49, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 162895134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).