2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C21H20O9 — CID 161346769

IUPAC2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c(O)c2)oc2ccccc12
InChIInChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16/h1-8,17-22,24-27H,9H2/t17?,18-,19?,20+,21-/m1/s1
InChIKeyMFAATNHOXKDGNK-YCHQTSKFSA-N
MW416.38 g/mol
LogP0.34
Rot. Bonds4

About 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 161346769) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID161346769
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c(O)c2)oc2ccccc12
InChIInChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16/h1-8,17-22,24-27H,9H2/t17?,18-,19?,20+,21-/m1/s1
InChIKeyMFAATNHOXKDGNK-YCHQTSKFSA-N
XLogP0.34
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90473841
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
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
2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51694626
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 20769154
sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane
CID 161346770
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488685
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5320835
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 161346769) is 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is O=c1cc(-c2ccc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)c(O)c2)oc2ccccc12.
What is the InChIKey of 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is MFAATNHOXKDGNK-YCHQTSKFSA-N. The full InChI is InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16/h1-8,17-22,24-27H,9H2/t17?,18-,19?,20+,21-/m1/s1.
What are the key properties of 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 416.38 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 161346769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).