3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H19BrO8 — CID 99780713

IUPAC3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C21H19BrO8/c22-11-3-1-10(2-4-11)14-9-28-15-7-12(5-6-13(15)17(14)24)29-21-20(27)19(26)18(25)16(8-23)30-21/h1-7,9,16,18-21,23,25-27H,8H2/t16-,18-,19-,20+,21-/m1/s1
InChIKeyBUAUQSRAMCNOPK-LELZANKISA-N
MW479.28 g/mol
LogP1.40
Rot. Bonds4

About 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 99780713) has the molecular formula C21H19BrO8 and a molecular weight of 479.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID99780713
Molecular FormulaC21H19BrO8
Molecular Weight479.28 g/mol
Exact Mass478.03
IUPAC Name3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESO=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C21H19BrO8/c22-11-3-1-10(2-4-11)14-9-28-15-7-12(5-6-13(15)17(14)24)29-21-20(27)19(26)18(25)16(8-23)30-21/h1-7,9,16,18-21,23,25-27H,8H2/t16-,18-,19-,20+,21-/m1/s1
InChIKeyBUAUQSRAMCNOPK-LELZANKISA-N
XLogP1.40
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-bromophenyl)-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51444375
7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 131751509
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53349496
3-[2-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162939617
7-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 102478066
3-[4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162941554
3-(4-hydroxy-3-propan-2-ylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162986397

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 99780713) is 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(-c2ccc(Br)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12.
What is the InChIKey of 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is BUAUQSRAMCNOPK-LELZANKISA-N. The full InChI is InChI=1S/C21H19BrO8/c22-11-3-1-10(2-4-11)14-9-28-15-7-12(5-6-13(15)17(14)24)29-21-20(27)19(26)18(25)16(8-23)30-21/h1-7,9,16,18-21,23,25-27H,8H2/t16-,18-,19-,20+,21-/m1/s1.
What are the key properties of 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 479.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 99780713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).