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

C22H20O9 — CID 10342512

IUPAC[3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
SMILESCOc1cc2c(c(OC(C)=O)c1)C(=O)C(c1ccc(OC(C)=O)cc1OC(C)=O)CO2
InChIInChI=1S/C22H20O9/c1-11(23)29-14-5-6-16(18(7-14)30-12(2)24)17-10-28-19-8-15(27-4)9-20(31-13(3)25)21(19)22(17)26/h5-9,17H,10H2,1-4H3
InChIKeyBOMWOGUACIUWCD-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.83
Rot. Bonds5

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

[3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate (PubChem CID 10342512) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
PubChem CID10342512
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name[3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
SMILESCOc1cc2c(c(OC(C)=O)c1)C(=O)C(c1ccc(OC(C)=O)cc1OC(C)=O)CO2
InChIInChI=1S/C22H20O9/c1-11(23)29-14-5-6-16(18(7-14)30-12(2)24)17-10-28-19-8-15(27-4)9-20(31-13(3)25)21(19)22(17)26/h5-9,17H,10H2,1-4H3
InChIKeyBOMWOGUACIUWCD-UHFFFAOYSA-N
XLogP2.83
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5,7-dimethoxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 163087597
(3S)-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 163056950
5,7-bis(methoxymethoxy)-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 11749149
[4-(4,6-dihydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-methoxyphenyl] acetate
CID 162962383
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
3-[(4-hydroxy-3-methoxyphenyl)methyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 142744862
(3R)-3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162857311
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
(3R)-3-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 139082569
(3,4-dimethoxyphenyl) acetate
CID 593001
[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 821291
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate (CID 10342512) is [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate is COc1cc2c(c(OC(C)=O)c1)C(=O)C(c1ccc(OC(C)=O)cc1OC(C)=O)CO2.
What is the InChIKey of [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
The InChIKey is BOMWOGUACIUWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O9/c1-11(23)29-14-5-6-16(18(7-14)30-12(2)24)17-10-28-19-8-15(27-4)9-20(31-13(3)25)21(19)22(17)26/h5-9,17H,10H2,1-4H3.
What are the key properties of [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate?
[3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate has a molecular weight of 428.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(5-acetyloxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate is sourced from PubChem (CID 10342512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).