(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one

C15H12O7 — CID 163083456

IUPAC(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C15H12O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,13-14,16-18,20-21H/t13-,14+/m1/s1
InChIKeyMBLFTUVXKRACOC-KGLIPLIRSA-N
MW304.25 g/mol
LogP1.19
Rot. Bonds1

About (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one

(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 163083456) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID163083456
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C15H12O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,13-14,16-18,20-21H/t13-,14+/m1/s1
InChIKeyMBLFTUVXKRACOC-KGLIPLIRSA-N
XLogP1.19
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162936201
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
CID 54603556
(2S,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 36690361
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
CID 25200369
1,4-bis(3,4-dihydroxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 6454034
2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
CID 161181332
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 131752847
(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 25227607
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromene-3,7,8-triol
CID 162972719
4-[[2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol
CID 101422266
(2R,4S)-4-[[(2R,4S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-3,4-dihydro-2H-chromen-4-yl]oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol
CID 101051683
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 21155689

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one (CID 163083456) is (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one is O=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O.
What is the InChIKey of (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is MBLFTUVXKRACOC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H12O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,13-14,16-18,20-21H/t13-,14+/m1/s1.
What are the key properties of (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one?
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 304.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163083456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).