5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one

C33H36O16 — CID 66546149

IUPAC5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
SMILESCOc1cc([C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O
InChIInChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)37)31(49-33-30(42)29(41)28(40)25(12-34)48-33)26(13-35)47-32-23(44-2)7-15(8-24(32)45-3)20-11-19(39)27-18(38)9-16(36)10-22(27)46-20/h4-11,25-26,28-31,33-38,40-42H,12-13H2,1-3H3/t25-,26+,28-,29+,30-,31-,33+/m0/s1
InChIKeyVXVGDCWUQYUZOA-XPBDDMPESA-N
MW688.63 g/mol
LogP0.90
Rot. Bonds12

About 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one

5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one (PubChem CID 66546149) has the molecular formula C33H36O16 and a molecular weight of 688.63 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
PubChem CID66546149
Molecular FormulaC33H36O16
Molecular Weight688.63 g/mol
Exact Mass688.20
IUPAC Name5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
SMILESCOc1cc([C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O
InChIInChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)37)31(49-33-30(42)29(41)28(40)25(12-34)48-33)26(13-35)47-32-23(44-2)7-15(8-24(32)45-3)20-11-19(39)27-18(38)9-16(36)10-22(27)46-20/h4-11,25-26,28-31,33-38,40-42H,12-13H2,1-3H3/t25-,26+,28-,29+,30-,31-,33+/m0/s1
InChIKeyVXVGDCWUQYUZOA-XPBDDMPESA-N
XLogP0.90
TPSA247.43 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 50.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one with MolForge

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Related Compounds

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 74977752
2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one
CID 163044488
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 166738228
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 102153793
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162932274
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163071878
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867745
(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867744
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one (CID 66546149) is 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one is COc1cc([C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one?
The InChIKey is VXVGDCWUQYUZOA-XPBDDMPESA-N. The full InChI is InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)37)31(49-33-30(42)29(41)28(40)25(12-34)48-33)26(13-35)47-32-23(44-2)7-15(8-24(32)45-3)20-11-19(39)27-18(38)9-16(36)10-22(27)46-20/h4-11,25-26,28-31,33-38,40-42H,12-13H2,1-3H3/t25-,26+,28-,29+,30-,31-,33+/m0/s1.
What are the key properties of 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one?
5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one has a molecular weight of 688.63 g/mol, XLogP of 0.90, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one is sourced from PubChem (CID 66546149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).