7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate

C33H28O8 — CID 162201532

IUPAC7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2COc3cc(C)ccc3C2=O)cc1.O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1
InChIInChI=1S/C18H16O4.C15H12O4/c1-11-3-8-15-17(9-11)21-10-16(18(15)20)13-4-6-14(7-5-13)22-12(2)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h3-9,16H,10H2,1-2H3;1-7,13,16-17H,8H2
InChIKeyZRQNQLXQJLHTAJ-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.74
Rot. Bonds3

About 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate

7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate (PubChem CID 162201532) has the molecular formula C33H28O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
PubChem CID162201532
Molecular FormulaC33H28O8
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2COc3cc(C)ccc3C2=O)cc1.O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1
InChIInChI=1S/C18H16O4.C15H12O4/c1-11-3-8-15-17(9-11)21-10-16(18(15)20)13-4-6-14(7-5-13)22-12(2)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h3-9,16H,10H2,1-2H3;1-7,13,16-17H,8H2
InChIKeyZRQNQLXQJLHTAJ-UHFFFAOYSA-N
XLogP5.74
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
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CID 590611
7-hydroxy-3-phenyl-2,3-dihydrochromen-4-one
CID 586088
acetylene;3-(4-fluorophenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 154678052
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
6-amino-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;ethane
CID 142024864
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methane;methanol
CID 158152525
1-(2-hydroxy-4-methylphenyl)-2-pyridin-4-ylethanone;7-methoxy-3-pyridin-4-yl-2,3-dihydrochromen-4-one
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7-hydroxy-3-[2-hydroxy-4-(trideuteriomethoxy)phenyl]-2,3-dihydrochromen-4-one
CID 169447672
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
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CID 25178059

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
The IUPAC name of 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate (CID 162201532) is 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate.
What is the SMILES notation for 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
The canonical SMILES for 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2COc3cc(C)ccc3C2=O)cc1.O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
The InChIKey is ZRQNQLXQJLHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.C15H12O4/c1-11-3-8-15-17(9-11)21-10-16(18(15)20)13-4-6-14(7-5-13)22-12(2)19;16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h3-9,16H,10H2,1-2H3;1-7,13,16-17H,8H2.
What are the key properties of 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate has a molecular weight of 552.58 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate is sourced from PubChem (CID 162201532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).