[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate

C21H22O6 — CID 162913708

IUPAC[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1
InChIInChI=1S/C21H22O6/c1-2-3-5-10-17(24)27-21-19(25)18-15(23)11-14(22)12-16(18)26-20(21)13-8-6-4-7-9-13/h4,6-9,11-12,20-23H,2-3,5,10H2,1H3/t20-,21+/m1/s1
InChIKeyHHDYLMGNZOFWPD-RTWAWAEBSA-N
MW370.40 g/mol
LogP3.91
Rot. Bonds6

About [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate

[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate (PubChem CID 162913708) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate.

Molecular Properties

Compound Name[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
PubChem CID162913708
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1
InChIInChI=1S/C21H22O6/c1-2-3-5-10-17(24)27-21-19(25)18-15(23)11-14(22)12-16(18)26-20(21)13-8-6-4-7-9-13/h4,6-9,11-12,20-23H,2-3,5,10H2,1H3/t20-,21+/m1/s1
InChIKeyHHDYLMGNZOFWPD-RTWAWAEBSA-N
XLogP3.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14794877
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
4-[[(2S,3S)-6-[(2S,3R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 124929905
4-[[(2S,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 124929904
4-[[(2R,3S)-6-[(2S,3S)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
CID 124929906
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
CID 101343762
3-ethoxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 169180209
disodium;4-[[(2S,3S)-6-[(2R,3R)-3-(3-carboxylatopropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoate
CID 71587963
(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 158720209
7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate
CID 69052071

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate?
The IUPAC name of [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate (CID 162913708) is [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate.
What is the SMILES notation for [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate?
The canonical SMILES for [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate is CCCCCC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate?
The InChIKey is HHDYLMGNZOFWPD-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22O6/c1-2-3-5-10-17(24)27-21-19(25)18-15(23)11-14(22)12-16(18)26-20(21)13-8-6-4-7-9-13/h4,6-9,11-12,20-23H,2-3,5,10H2,1H3/t20-,21+/m1/s1.
What are the key properties of [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate?
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate has a molecular weight of 370.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate is sourced from PubChem (CID 162913708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).