7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one

C20H18O9 — CID 24938437

IUPAC7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2cccc(O)c2)coc2c(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-5-4-11-15(23)12(8-27-19(11)17(13)25)9-2-1-3-10(22)6-9/h1-6,8,14,16,18,20-22,24-26H,7H2/t14-,16-,18+,20+/m1/s1
InChIKeyUDPVQDXMNXYJFQ-BIJSTVTOSA-N
MW402.36 g/mol
LogP0.69
Rot. Bonds4

About 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one

7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one (PubChem CID 24938437) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one
PubChem CID24938437
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Name7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one
SMILESO=c1c(-c2cccc(O)c2)coc2c(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-5-4-11-15(23)12(8-27-19(11)17(13)25)9-2-1-3-10(22)6-9/h1-6,8,14,16,18,20-22,24-26H,7H2/t14-,16-,18+,20+/m1/s1
InChIKeyUDPVQDXMNXYJFQ-BIJSTVTOSA-N
XLogP0.69
TPSA149.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

8-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10224737
7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(4-trimethylsilylphenyl)chromen-4-one
CID 24938328
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162923949
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 54291494
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxane-2-carboxylic acid
CID 51353298
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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
8-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162911581
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 162848184
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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one?
The IUPAC name of 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one (CID 24938437) is 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one is O=c1c(-c2cccc(O)c2)coc2c(O)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc12.
What is the InChIKey of 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one?
The InChIKey is UDPVQDXMNXYJFQ-BIJSTVTOSA-N. The full InChI is InChI=1S/C20H18O9/c21-7-14-16(24)18(26)20(29-14)28-13-5-4-11-15(23)12(8-27-19(11)17(13)25)9-2-1-3-10(22)6-9/h1-6,8,14,16,18,20-22,24-26H,7H2/t14-,16-,18+,20+/m1/s1.
What are the key properties of 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one?
7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one has a molecular weight of 402.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-(3-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 24938437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).