[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate

C17H17BrO4 — CID 78224332

IUPAC[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
SMILESCC(=O)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C17H17BrO4/c1-10(19)22-13-6-7-14-16(8-13)21-9-15(17(14)20)11-2-4-12(18)5-3-11/h2-5,9,13-14,16H,6-8H2,1H3
InChIKeyUXPJHFGXBCYOBJ-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.49
Rot. Bonds2

About [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate

[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate (PubChem CID 78224332) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
PubChem CID78224332
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
SMILESCC(=O)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1
InChIInChI=1S/C17H17BrO4/c1-10(19)22-13-6-7-14-16(8-13)21-9-15(17(14)20)11-2-4-12(18)5-3-11/h2-5,9,13-14,16H,6-8H2,1H3
InChIKeyUXPJHFGXBCYOBJ-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
The IUPAC name of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate (CID 78224332) is [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate is CC(=O)OC1CCC2C(=O)C(c3ccc(Br)cc3)=COC2C1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
The InChIKey is UXPJHFGXBCYOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-10(19)22-13-6-7-14-16(8-13)21-9-15(17(14)20)11-2-4-12(18)5-3-11/h2-5,9,13-14,16H,6-8H2,1H3.
What are the key properties of [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate?
[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate has a molecular weight of 365.22 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate is sourced from PubChem (CID 78224332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).