[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate

C17H14O7 — CID 14861264

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1
InChIInChI=1S/C17H14O7/c1-8(18)23-17-15(22)14-12(21)6-11(20)7-13(14)24-16(17)9-2-4-10(19)5-3-9/h2-7,16-17,19-21H,1H3
InChIKeyWJMRMTQQBTZCNV-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.05
Rot. Bonds2

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate

[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate (PubChem CID 14861264) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID14861264
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1
InChIInChI=1S/C17H14O7/c1-8(18)23-17-15(22)14-12(21)6-11(20)7-13(14)24-16(17)9-2-4-10(19)5-3-9/h2-7,16-17,19-21H,1H3
InChIKeyWJMRMTQQBTZCNV-UHFFFAOYSA-N
XLogP2.05
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 3512642
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162860029
5,7-dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14794877
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-iodo-2,3-dihydrochromen-4-one
CID 91075614
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 6453452
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
CID 162913708
(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,4R,5R,6R)-4-acetyloxy-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]-5-hydroxy-2-methyloxan-3-yl] acetate
CID 25124148
3-ethoxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 169180209
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 74315850

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate (CID 14861264) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate is CC(=O)OC1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The InChIKey is WJMRMTQQBTZCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-8(18)23-17-15(22)14-12(21)6-11(20)7-13(14)24-16(17)9-2-4-10(19)5-3-9/h2-7,16-17,19-21H,1H3.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate has a molecular weight of 330.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 14861264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).