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

C15H12O6 — CID 162936201

IUPAC(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,13-14,16-17,19-20H/t13-,14+/m1/s1
InChIKeyWVRVTLSVEGPDPC-KGLIPLIRSA-N
MW288.25 g/mol
LogP1.48
Rot. Bonds1

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

(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162936201) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162936201
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,13-14,16-17,19-20H/t13-,14+/m1/s1
InChIKeyWVRVTLSVEGPDPC-KGLIPLIRSA-N
XLogP1.48
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
CID 163083456
(2S,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 36690361
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
CID 54603556
7,8-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 42607833
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
CID 163103401
3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 162866969
(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
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)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
CID 161181332
(2R,3R,4R)-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,4,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
CID 162858835
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
CID 163001838

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 162936201) is (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is O=C1c2ccc(O)c(O)c2O[C@@H](c2ccc(O)cc2)[C@@H]1O.
What is the InChIKey of (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is WVRVTLSVEGPDPC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,13-14,16-17,19-20H/t13-,14+/m1/s1.
What are the key properties of (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 288.25 g/mol, XLogP of 1.48, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162936201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).