7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C22H28O9 — CID 76851628

IUPAC7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3C(CCC(O)C3C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)cc1
InChIInChI=1S/C22H28O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-5,9,12,14-16,18-24,26-28H,6-8H2,1H3/t12?,14?,15-,16?,18-,19+,20-,21?,22?/m1/s1
InChIKeyMLAWAIHHYWTKCV-JDGQCZTLSA-N
MW436.46 g/mol
LogP-0.77
Rot. Bonds4

About 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76851628) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76851628
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3C(CCC(O)C3C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)cc1
InChIInChI=1S/C22H28O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-5,9,12,14-16,18-24,26-28H,6-8H2,1H3/t12?,14?,15-,16?,18-,19+,20-,21?,22?/m1/s1
InChIKeyMLAWAIHHYWTKCV-JDGQCZTLSA-N
XLogP-0.77
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73407546
9-(2-methoxyethyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73402401
8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 178188046
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78371999
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
CID 69135577
3-(4-methoxyphenyl)-9-(2,2,6,6-tetramethylpiperidin-4-yl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73402898
(2R,3S,4R)-2-(hydroxymethyl)-5-[(7S)-4-(4-methoxyphenyl)-7,8-dihydropyrido[3,2-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 142808569
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
CID 156593907
CID 156593907
9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73258607
methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76851628) is 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(C2=COC3C(CCC(O)C3C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is MLAWAIHHYWTKCV-JDGQCZTLSA-N. The full InChI is InChI=1S/C22H28O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-5,9,12,14-16,18-24,26-28H,6-8H2,1H3/t12?,14?,15-,16?,18-,19+,20-,21?,22?/m1/s1.
What are the key properties of 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 436.46 g/mol, XLogP of -0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76851628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).