(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one

C24H28O11 — CID 162969951

IUPAC(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one
SMILESCOc1ccc(C[C@@]2(O)COc3cc(OC)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc1
InChIInChI=1S/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20-,21-,23+,24+/m0/s1
InChIKeyGGVZYLBLOKSQQB-HLJFLRLJSA-N
MW492.48 g/mol
LogP-0.57
Rot. Bonds7

About (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one

(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one (PubChem CID 162969951) has the molecular formula C24H28O11 and a molecular weight of 492.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one
PubChem CID162969951
Molecular FormulaC24H28O11
Molecular Weight492.48 g/mol
Exact Mass492.16
IUPAC Name(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one
SMILESCOc1ccc(C[C@@]2(O)COc3cc(OC)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc1
InChIInChI=1S/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20-,21-,23+,24+/m0/s1
InChIKeyGGVZYLBLOKSQQB-HLJFLRLJSA-N
XLogP-0.57
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one with MolForge

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Related Compounds

(3R)-3-hydroxy-5,6,7-trimethoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 71712960
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 163068081
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163077044
(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 163033745
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
7-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 67187397
3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
CID 162974811
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967577
3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967574
(3R)-3,5-dihydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-chromen-4-one
CID 91542886
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one?
The IUPAC name of (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one (CID 162969951) is (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one?
The canonical SMILES for (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one is COc1ccc(C[C@@]2(O)COc3cc(OC)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c3C2=O)cc1.
What is the InChIKey of (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one?
The InChIKey is GGVZYLBLOKSQQB-HLJFLRLJSA-N. The full InChI is InChI=1S/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20-,21-,23+,24+/m0/s1.
What are the key properties of (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one?
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one has a molecular weight of 492.48 g/mol, XLogP of -0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one is sourced from PubChem (CID 162969951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).