[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate

C17H14O7 — CID 162879298

IUPAC[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2cc(O)cc(=O)o2)cc1OC(C)=O
InChIInChI=1S/C17H14O7/c1-10(18)22-15-6-4-12(7-16(15)23-11(2)19)3-5-14-8-13(20)9-17(21)24-14/h3-9,20H,1-2H3
InChIKeyCBBOGUSFOYSFMI-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.37
Rot. Bonds4

About [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate

[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate (PubChem CID 162879298) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
PubChem CID162879298
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2cc(O)cc(=O)o2)cc1OC(C)=O
InChIInChI=1S/C17H14O7/c1-10(18)22-15-6-4-12(7-16(15)23-11(2)19)3-5-14-8-13(20)9-17(21)24-14/h3-9,20H,1-2H3
InChIKeyCBBOGUSFOYSFMI-UHFFFAOYSA-N
XLogP2.37
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
CID 122603285
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate
CID 135894710
[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
CID 76571425
4-methoxy-6-[(E)-2-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenyl]ethenyl]pyran-2-one
CID 57325500
3,4-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
CID 71438997
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate (CID 162879298) is [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(C=Cc2cc(O)cc(=O)o2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate?
The InChIKey is CBBOGUSFOYSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-10(18)22-15-6-4-12(7-16(15)23-11(2)19)3-5-14-8-13(20)9-17(21)24-14/h3-9,20H,1-2H3.
What are the key properties of [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate?
[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate has a molecular weight of 330.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 162879298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).