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

C16H14O6 — CID 162915885

IUPAC(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1
InChIInChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16-/m0/s1
InChIKeyCKDYDMSDCNQHEB-HOTGVXAUSA-N
MW302.28 g/mol
LogP1.78
Rot. Bonds2

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

(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162915885) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162915885
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1
InChIInChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16-/m0/s1
InChIKeyCKDYDMSDCNQHEB-HOTGVXAUSA-N
XLogP1.78
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 124870899
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 14707089
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 166704137
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one
CID 45360287
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
CID 44575071
(2S,3S,4S,5R,6R)-6-[[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162985014

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162915885) is (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is CKDYDMSDCNQHEB-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 302.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162915885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).