5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C29H34O16 — CID 53375882

IUPAC5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC
InChIInChI=1S/C29H34O16/c1-10-17(31)21(35)23(37)28(42-10)41-9-15-18(32)22(36)24(38)29(44-15)45-27-20(34)16-13(8-14(39-2)26(40-3)19(16)33)43-25(27)11-4-6-12(30)7-5-11/h4-8,10,15,17-18,21-24,28-33,35-38H,9H2,1-3H3/t10-,15+,17-,18-,21+,22-,23+,24+,28+,29-/m0/s1
InChIKeyMJXUYBKVKAWSGM-JRSLIQOASA-N
MW638.58 g/mol
LogP-1.08
Rot. Bonds8

About 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 53375882) has the molecular formula C29H34O16 and a molecular weight of 638.58 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID53375882
Molecular FormulaC29H34O16
Molecular Weight638.58 g/mol
Exact Mass638.18
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC
InChIInChI=1S/C29H34O16/c1-10-17(31)21(35)23(37)28(42-10)41-9-15-18(32)22(36)24(38)29(44-15)45-27-20(34)16-13(8-14(39-2)26(40-3)19(16)33)43-25(27)11-4-6-12(30)7-5-11/h4-8,10,15,17-18,21-24,28-33,35-38H,9H2,1-3H3/t10-,15+,17-,18-,21+,22-,23+,24+,28+,29-/m0/s1
InChIKeyMJXUYBKVKAWSGM-JRSLIQOASA-N
XLogP-1.08
TPSA247.43 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 5-1.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162915074
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 159761177
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
CID 102158636
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162951772
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107481
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 93472769
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 70138760
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102004832
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 99668048
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,5S)-3,4,5-trihydroxy-6-[[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 172885191
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 124708098
3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163036808

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 53375882) is 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c(O)c1OC.
What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is MJXUYBKVKAWSGM-JRSLIQOASA-N. The full InChI is InChI=1S/C29H34O16/c1-10-17(31)21(35)23(37)28(42-10)41-9-15-18(32)22(36)24(38)29(44-15)45-27-20(34)16-13(8-14(39-2)26(40-3)19(16)33)43-25(27)11-4-6-12(30)7-5-11/h4-8,10,15,17-18,21-24,28-33,35-38H,9H2,1-3H3/t10-,15+,17-,18-,21+,22-,23+,24+,28+,29-/m0/s1.
What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 638.58 g/mol, XLogP of -1.08, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 53375882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).