5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C28H32O15 — CID 162923231

IUPAC5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3C[C@H](OC)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C28H32O15/c1-37-15-5-11(3-4-13(15)31)26-27(23(34)21-14(32)6-12(30)7-17(21)41-26)43-28-25(36)24(35)22(33)19(42-28)10-39-16-8-20(38-2)40-18(16)9-29/h3-7,16,18-20,22,24-25,28-33,35-36H,8-10H2,1-2H3/t16-,18-,19-,20-,22-,24+,25-,28+/m1/s1
InChIKeyVYRAMWFDYLXADQ-OOAWCBPOSA-N
MW608.55 g/mol
LogP-0.09
Rot. Bonds9

About 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162923231) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID162923231
Molecular FormulaC28H32O15
Molecular Weight608.55 g/mol
Exact Mass608.17
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3C[C@H](OC)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C28H32O15/c1-37-15-5-11(3-4-13(15)31)26-27(23(34)21-14(32)6-12(30)7-17(21)41-26)43-28-25(36)24(35)22(33)19(42-28)10-39-16-8-20(38-2)40-18(16)9-29/h3-7,16,18-20,22,24-25,28-33,35-36H,8-10H2,1-2H3/t16-,18-,19-,20-,22-,24+,25-,28+/m1/s1
InChIKeyVYRAMWFDYLXADQ-OOAWCBPOSA-N
XLogP-0.09
TPSA227.20 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 5-0.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162817021
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162886964
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 123188596
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-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318649
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 59848189
3-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74982343

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162923231) is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3C[C@H](OC)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is VYRAMWFDYLXADQ-OOAWCBPOSA-N. The full InChI is InChI=1S/C28H32O15/c1-37-15-5-11(3-4-13(15)31)26-27(23(34)21-14(32)6-12(30)7-17(21)41-26)43-28-25(36)24(35)22(33)19(42-28)10-39-16-8-20(38-2)40-18(16)9-29/h3-7,16,18-20,22,24-25,28-33,35-36H,8-10H2,1-2H3/t16-,18-,19-,20-,22-,24+,25-,28+/m1/s1.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -0.09, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162923231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).