(8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione

C14H15BrO4 — CID 91752669

IUPAC(8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2cccc(Br)c2)OC(=O)CO1
InChIInChI=1S/C14H15BrO4/c15-11-3-1-2-10(8-11)4-5-12-6-7-13(16)18-9-14(17)19-12/h1-3,8,12H,4-7,9H2/t12-/m0/s1
InChIKeyLOOMUFOPWHDJNZ-LBPRGKRZSA-N
MW327.17 g/mol
LogP2.63
Rot. Bonds3

About (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione

(8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione (PubChem CID 91752669) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione.

Molecular Properties

Compound Name(8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione
PubChem CID91752669
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2cccc(Br)c2)OC(=O)CO1
InChIInChI=1S/C14H15BrO4/c15-11-3-1-2-10(8-11)4-5-12-6-7-13(16)18-9-14(17)19-12/h1-3,8,12H,4-7,9H2/t12-/m0/s1
InChIKeyLOOMUFOPWHDJNZ-LBPRGKRZSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-Methyl 2-acetoxy-3-bromo-3-phenylpropanoate
CID 11109394
methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate
CID 11822736
Avenaciolide, 1-dihydro-6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752673
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-(3-bromophenyl)-4-methylpentanoate
CID 10948974
Ethyl 4-(3-bromophenyl)-2-oxopentanoate
CID 134945605
[(2R,3R)-3-(3-bromophenyl)-1-oxopent-4-en-2-yl] acetate
CID 134968110
Methyl 2-acetyloxy-3-(2-bromophenyl)propanoate
CID 135064214
Ethyl 3-(3-bromo-4-fluorophenyl)-2-oxopropanoate
CID 146011406
(2-Oxooxolan-3-yl) 2-(4-bromophenyl)acetate
CID 4313827
Oxolan-3-yl 2-(3-bromophenyl)acetate
CID 56803398
Avenaciolide, 1-dihydro-6-[2-(4-methylphenyl)ethyl]-4-demethylene
CID 91752674
Avenaciolide, 1-dihydro-6-(2-phenylethyl)-4-demethylene
CID 91752676

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione?
The IUPAC name of (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione (CID 91752669) is (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione.
What is the SMILES notation for (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione?
The canonical SMILES for (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione is O=C1CC[C@H](CCc2cccc(Br)c2)OC(=O)CO1.
What is the InChIKey of (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione?
The InChIKey is LOOMUFOPWHDJNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15BrO4/c15-11-3-1-2-10(8-11)4-5-12-6-7-13(16)18-9-14(17)19-12/h1-3,8,12H,4-7,9H2/t12-/m0/s1.
What are the key properties of (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione?
(8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione has a molecular weight of 327.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[2-(3-bromophenyl)ethyl]-1,4-dioxocane-2,5-dione is sourced from PubChem (CID 91752669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).