(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

C25H22O10 — CID 171395200

IUPAC(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
SMILES[2H]C([2H])([2H])Oc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
InChIInChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1/i1D3
InChIKeySEBFKMXJBCUCAI-ZEVCJZMCSA-N
MW485.46 g/mol
LogP2.36
Rot. Bonds5

About (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

(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 (PubChem CID 171395200) has the molecular formula C25H22O10 and a molecular weight of 485.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171395200
Molecular FormulaC25H22O10
Molecular Weight485.46 g/mol
Exact Mass485.14
IUPAC Name(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
SMILES[2H]C([2H])([2H])Oc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
InChIInChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1/i1D3
InChIKeySEBFKMXJBCUCAI-ZEVCJZMCSA-N
XLogP2.36
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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
(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
(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
2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 122204658
(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
(2R,3R)-3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-(4-hydroxy-3-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 46935977
(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
2-methylpropane;3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 145053428
ethane;3,5,7-trihydroxy-2-[3-(hydroxymethyl)-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
CID 145053520
(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 71524029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])Oc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O.
What is the InChIKey of (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?
The InChIKey is SEBFKMXJBCUCAI-ZEVCJZMCSA-N. The full InChI is InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1/i1D3.
What are the key properties of (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?
(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 has a molecular weight of 485.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171395200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).