2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one

C24H20O10 — CID 102497252

IUPAC2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one
SMILESCOc1cc(C2Oc3cc(C4(O)Oc5cc(O)cc(O)c5C4=O)ccc3OC2CO)ccc1O
InChIInChI=1S/C24H20O10/c1-31-17-6-11(2-4-14(17)27)22-20(10-25)32-16-5-3-12(7-18(16)33-22)24(30)23(29)21-15(28)8-13(26)9-19(21)34-24/h2-9,20,22,25-28,30H,10H2,1H3
InChIKeyQLGGBXYQOJMOLW-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.11
Rot. Bonds4

About 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one

2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one (PubChem CID 102497252) has the molecular formula C24H20O10 and a molecular weight of 468.41 g/mol. Its IUPAC name is 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one.

Molecular Properties

Compound Name2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one
PubChem CID102497252
Molecular FormulaC24H20O10
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one
SMILESCOc1cc(C2Oc3cc(C4(O)Oc5cc(O)cc(O)c5C4=O)ccc3OC2CO)ccc1O
InChIInChI=1S/C24H20O10/c1-31-17-6-11(2-4-14(17)27)22-20(10-25)32-16-5-3-12(7-18(16)33-22)24(30)23(29)21-15(28)8-13(26)9-19(21)34-24/h2-9,20,22,25-28,30H,10H2,1H3
InChIKeyQLGGBXYQOJMOLW-UHFFFAOYSA-N
XLogP2.11
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 131632597
(2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 7073226
3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 18604928
5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 11145070
4,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-3-one
CID 91079214
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(hydroxymethyl)-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 171395200
(2R)-3,5-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-methoxy-2,3-dihydrochromen-4-one
CID 145053407
(2R,3R)-2-[(2R,3R)-3-deuterio-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2H-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 165412574
2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid
CID 136639472
(2R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 121263992
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 10389701
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
CID 15981462

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one?
The IUPAC name of 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one (CID 102497252) is 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one.
What is the SMILES notation for 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one?
The canonical SMILES for 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one is COc1cc(C2Oc3cc(C4(O)Oc5cc(O)cc(O)c5C4=O)ccc3OC2CO)ccc1O.
What is the InChIKey of 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one?
The InChIKey is QLGGBXYQOJMOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O10/c1-31-17-6-11(2-4-14(17)27)22-20(10-25)32-16-5-3-12(7-18(16)33-22)24(30)23(29)21-15(28)8-13(26)9-19(21)34-24/h2-9,20,22,25-28,30H,10H2,1H3.
What are the key properties of 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one?
2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one has a molecular weight of 468.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one is sourced from PubChem (CID 102497252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).