5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

C23H24O8 — CID 58212198

IUPAC5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
SMILESCc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIInChI=1S/C23H24O8/c1-11-2-4-12(5-3-11)17-9-16(26)20-15(25)7-14(8-18(20)31-17)30-19-6-13(10-24)21(27)23(29)22(19)28/h2-5,7-9,13,19,21-25,27-29H,6,10H2,1H3/t13-,19-,21-,22+,23+/m1/s1
InChIKeyKXWWWBHVVNGWBA-OJVSQIECSA-N
MW428.44 g/mol
LogP1.32
Rot. Bonds4

About 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one (PubChem CID 58212198) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
PubChem CID58212198
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
SMILESCc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIInChI=1S/C23H24O8/c1-11-2-4-12(5-3-11)17-9-16(26)20-15(25)7-14(8-18(20)31-17)30-19-6-13(10-24)21(27)23(29)22(19)28/h2-5,7-9,13,19,21-25,27-29H,6,10H2,1H3/t13-,19-,21-,22+,23+/m1/s1
InChIKeyKXWWWBHVVNGWBA-OJVSQIECSA-N
XLogP1.32
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 58212199
7-[(1R,2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one;5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one;5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 157392329
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 74977525
[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 154496167
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 101429694
5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163092750
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
7-[(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-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 102316694
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-(4-hydroxyphenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 162981876
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one (CID 58212198) is 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one is Cc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1.
What is the InChIKey of 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
The InChIKey is KXWWWBHVVNGWBA-OJVSQIECSA-N. The full InChI is InChI=1S/C23H24O8/c1-11-2-4-12(5-3-11)17-9-16(26)20-15(25)7-14(8-18(20)31-17)30-19-6-13(10-24)21(27)23(29)22(19)28/h2-5,7-9,13,19,21-25,27-29H,6,10H2,1H3/t13-,19-,21-,22+,23+/m1/s1.
What are the key properties of 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?
5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one has a molecular weight of 428.44 g/mol, XLogP of 1.32, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one is sourced from PubChem (CID 58212198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).