[(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

C24H24O11 — CID 11081450

IUPAC[(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
SMILESCOc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)oc2c1
InChIInChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-16-6-4-3-5-13(16)17-9-15(27)20-14(26)7-12(31-2)8-18(20)33-17/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyNYESETAMVRXBOD-PFKOEMKTSA-N
MW488.45 g/mol
LogP0.92
Rot. Bonds6

About [(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

[(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 (PubChem CID 11081450) has the molecular formula C24H24O11 and a molecular weight of 488.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11081450
Molecular FormulaC24H24O11
Molecular Weight488.45 g/mol
Exact Mass488.13
IUPAC Name[(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
SMILESCOc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)oc2c1
InChIInChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-16-6-4-3-5-13(16)17-9-15(27)20-14(26)7-12(31-2)8-18(20)33-17/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyNYESETAMVRXBOD-PFKOEMKTSA-N
XLogP0.92
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-7-methoxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 6018900
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
CID 102187172
5-hydroxy-2-(2-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162793732
[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 85270550
bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
CID 11968428
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
[6-[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 14159734
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 102157738
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162933347
3-oxo-3-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 14730811
[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977558
[4-[6-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 74977559

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)oc2c1.
What is the InChIKey of [(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?
The InChIKey is NYESETAMVRXBOD-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-16-6-4-3-5-13(16)17-9-15(27)20-14(26)7-12(31-2)8-18(20)33-17/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.45 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11081450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).