[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

C18H16O8 — CID 3512642

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1c(O)cc2c(c1O)C(=O)C(OC(C)=O)C(c1ccc(O)cc1)O2
InChIInChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3
InChIKeySZKFMAOEZUMSRT-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.06
Rot. Bonds3

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (PubChem CID 3512642) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID3512642
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1c(O)cc2c(c1O)C(=O)C(OC(C)=O)C(c1ccc(O)cc1)O2
InChIInChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3
InChIKeySZKFMAOEZUMSRT-UHFFFAOYSA-N
XLogP2.06
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 11634368
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162860029
[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421
(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 162934558
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
CID 44575071
3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 14707089
5,7-dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14794877
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
CID 163103401

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (CID 3512642) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is COc1c(O)cc2c(c1O)C(=O)C(OC(C)=O)C(c1ccc(O)cc1)O2.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The InChIKey is SZKFMAOEZUMSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate has a molecular weight of 360.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 3512642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).