5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

C23H24O9 — CID 162885285

IUPAC5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OC)c([C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c2=O)cc1
InChIInChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10-,18-,21+,22-,23+/m1/s1
InChIKeyMUVXOBQROCNFJU-FXPGJYMVSA-N
MW444.44 g/mol
LogP1.73
Rot. Bonds4

About 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (PubChem CID 162885285) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
PubChem CID162885285
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OC)c([C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c2=O)cc1
InChIInChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10-,18-,21+,22-,23+/m1/s1
InChIKeyMUVXOBQROCNFJU-FXPGJYMVSA-N
XLogP1.73
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 163030491
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 10830108
5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004931
5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933
6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162891221
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163095603
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 132526855
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 163019013

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The IUPAC name of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one (CID 162885285) is 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The canonical SMILES for 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is COc1ccc(-c2coc3cc(OC)c([C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c2=O)cc1.
What is the InChIKey of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
The InChIKey is MUVXOBQROCNFJU-FXPGJYMVSA-N. The full InChI is InChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10-,18-,21+,22-,23+/m1/s1.
What are the key properties of 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one?
5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one has a molecular weight of 444.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one is sourced from PubChem (CID 162885285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).