[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate

C22H20O8 — CID 58051769

IUPAC[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(C)cc3O2)cc1OC(C)=O
InChIInChI=1S/C22H20O8/c1-11-7-20(29-14(4)25)22-16(26)10-18(30-21(22)8-11)15-5-6-17(27-12(2)23)19(9-15)28-13(3)24/h5-9,18H,10H2,1-4H3
InChIKeyBGDIRZVAUZUTBN-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.48
Rot. Bonds4

About [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate

[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate (PubChem CID 58051769) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
PubChem CID58051769
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(C)cc3O2)cc1OC(C)=O
InChIInChI=1S/C22H20O8/c1-11-7-20(29-14(4)25)22-16(26)10-18(30-21(22)8-11)15-5-6-17(27-12(2)23)19(9-15)28-13(3)24/h5-9,18H,10H2,1-4H3
InChIKeyBGDIRZVAUZUTBN-UHFFFAOYSA-N
XLogP3.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
CID 58051768
[5-acetyloxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
CID 122206932
[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
CID 162863077
5,7-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
CID 10015092
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
CID 101343762
5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one
CID 91737292
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
2-(3-chloro-4-methoxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673668
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate (CID 58051769) is [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(C)cc3O2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
The InChIKey is BGDIRZVAUZUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-11-7-20(29-14(4)25)22-16(26)10-18(30-21(22)8-11)15-5-6-17(27-12(2)23)19(9-15)28-13(3)24/h5-9,18H,10H2,1-4H3.
What are the key properties of [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate?
[2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate has a molecular weight of 412.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(5-acetyloxy-7-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate is sourced from PubChem (CID 58051769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).