(2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one

C17H16O5 — CID 163633456

IUPAC(2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one
SMILESCc1cc(O)c2c(c1)O[C@H](c1ccc(CO)cc1)[C@@H](O)C2=O
InChIInChI=1S/C17H16O5/c1-9-6-12(19)14-13(7-9)22-17(16(21)15(14)20)11-4-2-10(8-18)3-5-11/h2-7,16-19,21H,8H2,1H3/t16-,17+/m0/s1
InChIKeyHYBWWCWYCBAYPC-DLBZAZTESA-N
MW300.31 g/mol
LogP1.87
Rot. Bonds2

About (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one

(2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one (PubChem CID 163633456) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one
PubChem CID163633456
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one
SMILESCc1cc(O)c2c(c1)O[C@H](c1ccc(CO)cc1)[C@@H](O)C2=O
InChIInChI=1S/C17H16O5/c1-9-6-12(19)14-13(7-9)22-17(16(21)15(14)20)11-4-2-10(8-18)3-5-11/h2-7,16-19,21H,8H2,1H3/t16-,17+/m0/s1
InChIKeyHYBWWCWYCBAYPC-DLBZAZTESA-N
XLogP1.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
3,5-dihydroxy-7-(4-hydroxy-3-methylbut-2-enoxy)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 78088743
(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 162934558
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
(2R,3R)-8-[(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 142844762
2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 163067541
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162984112
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one (CID 163633456) is (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one is Cc1cc(O)c2c(c1)O[C@H](c1ccc(CO)cc1)[C@@H](O)C2=O.
What is the InChIKey of (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one?
The InChIKey is HYBWWCWYCBAYPC-DLBZAZTESA-N. The full InChI is InChI=1S/C17H16O5/c1-9-6-12(19)14-13(7-9)22-17(16(21)15(14)20)11-4-2-10(8-18)3-5-11/h2-7,16-19,21H,8H2,1H3/t16-,17+/m0/s1.
What are the key properties of (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one?
(2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one has a molecular weight of 300.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3,5-dihydroxy-2-[4-(hydroxymethyl)phenyl]-7-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163633456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).