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

C14H15ClO4 — CID 91752668

IUPAC(8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2ccccc2Cl)OC(=O)CO1
InChIInChI=1S/C14H15ClO4/c15-12-4-2-1-3-10(12)5-6-11-7-8-13(16)18-9-14(17)19-11/h1-4,11H,5-9H2/t11-/m0/s1
InChIKeyMJUPTNVLMFWXEF-NSHDSACASA-N
MW282.72 g/mol
LogP2.52
Rot. Bonds3

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

(8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione (PubChem CID 91752668) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione.

Molecular Properties

Compound Name(8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione
PubChem CID91752668
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2ccccc2Cl)OC(=O)CO1
InChIInChI=1S/C14H15ClO4/c15-12-4-2-1-3-10(12)5-6-11-7-8-13(16)18-9-14(17)19-11/h1-4,11H,5-9H2/t11-/m0/s1
InChIKeyMJUPTNVLMFWXEF-NSHDSACASA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[3-(2-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932110
Ethyl 3-(2-chlorophenyl)-2-methylpropanoate
CID 67450814
Methyl 3-(2-chlorophenyl)-2-oxopropanoate
CID 18370669
Ethyl 5-(2-chlorophenyl)-4-oxopentanoate
CID 63900703
(2-Oxooxolan-3-yl) 2-(4-chlorophenyl)acetate
CID 16274403
(2-Ethoxy-2-oxoethyl) 2-(2-chlorophenyl)acetate
CID 85518278
Avenaciolide, 1-dihydro-6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752673
Ethyl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate
CID 18370127
Propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate
CID 18370752
Ethyl 3-(2-chlorophenyl)propanoate
CID 15209347
Propan-2-yl 3-(2-chlorophenyl)propanoate
CID 78907869
2[5-(Chlorophenyl)-pentyl] oxirane-2-carboxylate
CID 129722288

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione?
The IUPAC name of (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione (CID 91752668) is (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione.
What is the SMILES notation for (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione?
The canonical SMILES for (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione is O=C1CC[C@H](CCc2ccccc2Cl)OC(=O)CO1.
What is the InChIKey of (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione?
The InChIKey is MJUPTNVLMFWXEF-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClO4/c15-12-4-2-1-3-10(12)5-6-11-7-8-13(16)18-9-14(17)19-11/h1-4,11H,5-9H2/t11-/m0/s1.
What are the key properties of (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione?
(8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione has a molecular weight of 282.72 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[2-(2-chlorophenyl)ethyl]-1,4-dioxocane-2,5-dione is sourced from PubChem (CID 91752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).