[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate

C26H28O14 — CID 163188145

IUPAC[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](COC(C)=O)C(O)[C@H](O)[C@H]4O)c(OC)c(O)c(OC)c3o2)cc1O
InChIInChI=1S/C26H28O14/c1-10(27)37-9-16-18(30)19(31)20(32)26(39-16)40-23-17-13(29)8-15(11-5-6-14(34-2)12(28)7-11)38-22(17)24(35-3)21(33)25(23)36-4/h5-8,16,18-20,26,28,30-33H,9H2,1-4H3/t16-,18?,19+,20-,26+/m1/s1
InChIKeyFFHGFFUGZHGVBY-IRNCPRIXSA-N
MW564.50 g/mol
LogP0.65
Rot. Bonds8

About [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate

[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163188145) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate
PubChem CID163188145
Molecular FormulaC26H28O14
Molecular Weight564.50 g/mol
Exact Mass564.15
IUPAC Name[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](COC(C)=O)C(O)[C@H](O)[C@H]4O)c(OC)c(O)c(OC)c3o2)cc1O
InChIInChI=1S/C26H28O14/c1-10(27)37-9-16-18(30)19(31)20(32)26(39-16)40-23-17-13(29)8-15(11-5-6-14(34-2)12(28)7-11)38-22(17)24(35-3)21(33)25(23)36-4/h5-8,16,18-20,26,28,30-33H,9H2,1-4H3/t16-,18?,19+,20-,26+/m1/s1
InChIKeyFFHGFFUGZHGVBY-IRNCPRIXSA-N
XLogP0.65
TPSA203.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163018340
bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
CID 162950444
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102481037
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 163028543
[6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977922
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162855553
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-2-[4-(5,7,8-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163027205
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157763
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163191424
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 102145048
7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 162899653
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
CID 11081450

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate (CID 163188145) is [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(-c2cc(=O)c3c(O[C@@H]4O[C@H](COC(C)=O)C(O)[C@H](O)[C@H]4O)c(OC)c(O)c(OC)c3o2)cc1O.
What is the InChIKey of [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FFHGFFUGZHGVBY-IRNCPRIXSA-N. The full InChI is InChI=1S/C26H28O14/c1-10(27)37-9-16-18(30)19(31)20(32)26(39-16)40-23-17-13(29)8-15(11-5-6-14(34-2)12(28)7-11)38-22(17)24(35-3)21(33)25(23)36-4/h5-8,16,18-20,26,28,30-33H,9H2,1-4H3/t16-,18?,19+,20-,26+/m1/s1.
What are the key properties of [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate?
[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 564.50 g/mol, XLogP of 0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163188145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).