[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

C23H22O10 — CID 166148892

IUPAC[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C[C@@H](O)C(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIInChI=1S/C23H22O10/c1-10-17(31-11(2)24)9-16(28)23(30-10)33-22-20(29)19-15(27)7-14(26)8-18(19)32-21(22)12-3-5-13(25)6-4-12/h3-8,10,16-17,23,25-28H,9H2,1-2H3/t10-,16+,17?,23?/m0/s1
InChIKeyCSELENXVPADQDR-KFXYIBHFSA-N
MW458.42 g/mol
LogP2.38
Rot. Bonds4

About [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 166148892) has the molecular formula C23H22O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID166148892
Molecular FormulaC23H22O10
Molecular Weight458.42 g/mol
Exact Mass458.12
IUPAC Name[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C[C@@H](O)C(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIInChI=1S/C23H22O10/c1-10-17(31-11(2)24)9-16(28)23(30-10)33-22-20(29)19-15(27)7-14(26)8-18(19)32-21(22)12-3-5-13(25)6-4-12/h3-8,10,16-17,23,25-28H,9H2,1-2H3/t10-,16+,17?,23?/m0/s1
InChIKeyCSELENXVPADQDR-KFXYIBHFSA-N
XLogP2.38
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678
[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate
CID 89313034
[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11503547
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 71663775
[(2S,3R,4R,5R)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-propyloxan-3-yl] acetate
CID 66968803
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 73091833
[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate
CID 75600222
[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 162932094
[(2R,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163038910
[(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
CID 163040729
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 156602915

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (CID 166148892) is [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C[C@@H](O)C(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C.
What is the InChIKey of [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is CSELENXVPADQDR-KFXYIBHFSA-N. The full InChI is InChI=1S/C23H22O10/c1-10-17(31-11(2)24)9-16(28)23(30-10)33-22-20(29)19-15(27)7-14(26)8-18(19)32-21(22)12-3-5-13(25)6-4-12/h3-8,10,16-17,23,25-28H,9H2,1-2H3/t10-,16+,17?,23?/m0/s1.
What are the key properties of [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 458.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 166148892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).