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

C22H28O10 — CID 73407546

IUPAC5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3CC(OC4OC(CO)C(O)C(O)C4O)CC(O)C3C2=O)cc1
InChIInChI=1S/C22H28O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-5,9,12,14-17,19-24,26-28H,6-8H2,1H3
InChIKeyAYBUNCCZJCDRBC-UHFFFAOYSA-N
MW452.46 g/mol
LogP-1.04
Rot. Bonds5

About 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

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 (PubChem CID 73407546) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID73407546
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3CC(OC4OC(CO)C(O)C(O)C4O)CC(O)C3C2=O)cc1
InChIInChI=1S/C22H28O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-5,9,12,14-17,19-24,26-28H,6-8H2,1H3
InChIKeyAYBUNCCZJCDRBC-UHFFFAOYSA-N
XLogP-1.04
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

CID 156593907
CID 156593907
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
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(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
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol
CID 91516451
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 71651228
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S)-2-[(4-methoxyphenyl)methyl]cyclohexyl]oxyoxane-3,4,5-triol
CID 101141956
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(2S)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 10085697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=COC3CC(OC4OC(CO)C(O)C(O)C4O)CC(O)C3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is AYBUNCCZJCDRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-5,9,12,14-17,19-24,26-28H,6-8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 452.46 g/mol, XLogP of -1.04, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73407546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).