(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one

C17H16O8 — CID 101034223

IUPAC(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C17H16O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,16-20,22H,1-2H3/t16-,17-/m1/s1
InChIKeyOGGVSBOPKJAJQA-IAGOWNOFSA-N
MW348.31 g/mol
LogP1.50
Rot. Bonds3

About (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one

(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 101034223) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID101034223
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C17H16O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,16-20,22H,1-2H3/t16-,17-/m1/s1
InChIKeyOGGVSBOPKJAJQA-IAGOWNOFSA-N
XLogP1.50
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 166704137
[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
CID 162856959
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
CID 44514220
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
CID 44514221
(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162955463
(2S,3S)-3,5,7-trihydroxy-2-[(2R,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
CID 124708402
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one (CID 101034223) is (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(OC)c1O.
What is the InChIKey of (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is OGGVSBOPKJAJQA-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H16O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,16-20,22H,1-2H3/t16-,17-/m1/s1.
What are the key properties of (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 348.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101034223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).