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

C31H36O15 — CID 163044628

IUPAC[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4OC(C)=O)c(OC)cc3o2)cc1
InChIInChI=1S/C31H36O15/c1-12-23(35)26(38)30(43-13(2)33)31(42-12)46-29-27(39)24(36)20(11-32)45-28(29)22-18(41-4)10-19-21(25(22)37)16(34)9-17(44-19)14-5-7-15(40-3)8-6-14/h5-10,12,20,23-24,26-32,35-39H,11H2,1-4H3/t12-,20+,23-,24+,26+,27+,28+,29-,30-,31-/m0/s1
InChIKeyZSQIFROPCHIGKD-BTUYNSTGSA-N
MW648.61 g/mol
LogP0.12
Rot. Bonds8

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

[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 163044628) has the molecular formula C31H36O15 and a molecular weight of 648.61 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
PubChem CID163044628
Molecular FormulaC31H36O15
Molecular Weight648.61 g/mol
Exact Mass648.21
IUPAC Name[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4OC(C)=O)c(OC)cc3o2)cc1
InChIInChI=1S/C31H36O15/c1-12-23(35)26(38)30(43-13(2)33)31(42-12)46-29-27(39)24(36)20(11-32)45-28(29)22-18(41-4)10-19-21(25(22)37)16(34)9-17(44-19)14-5-7-15(40-3)8-6-14/h5-10,12,20,23-24,26-32,35-39H,11H2,1-4H3/t12-,20+,23-,24+,26+,27+,28+,29-,30-,31-/m0/s1
InChIKeyZSQIFROPCHIGKD-BTUYNSTGSA-N
XLogP0.12
TPSA224.04 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-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

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 132502910
[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
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 162861086
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 162910204
6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162846239
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5317357
5-hydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74977806
6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162967847
7-[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 44575350

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 163044628) is [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is COc1ccc(-c2cc(=O)c3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4OC(C)=O)c(OC)cc3o2)cc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The InChIKey is ZSQIFROPCHIGKD-BTUYNSTGSA-N. The full InChI is InChI=1S/C31H36O15/c1-12-23(35)26(38)30(43-13(2)33)31(42-12)46-29-27(39)24(36)20(11-32)45-28(29)22-18(41-4)10-19-21(25(22)37)16(34)9-17(44-19)14-5-7-15(40-3)8-6-14/h5-10,12,20,23-24,26-32,35-39H,11H2,1-4H3/t12-,20+,23-,24+,26+,27+,28+,29-,30-,31-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 648.61 g/mol, XLogP of 0.12, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 163044628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).