(8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione

C14H16O4 — CID 91752676

IUPAC(8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2ccccc2)OC(=O)CO1
InChIInChI=1S/C14H16O4/c15-13-9-8-12(18-14(16)10-17-13)7-6-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1
InChIKeyHPTMZEXRPOEIKD-LBPRGKRZSA-N
MW248.28 g/mol
LogP1.87
Rot. Bonds3

About (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione

(8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione (PubChem CID 91752676) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione.

Molecular Properties

Compound Name(8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione
PubChem CID91752676
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione
SMILESO=C1CC[C@H](CCc2ccccc2)OC(=O)CO1
InChIInChI=1S/C14H16O4/c15-13-9-8-12(18-14(16)10-17-13)7-6-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1
InChIKeyHPTMZEXRPOEIKD-LBPRGKRZSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione?
The IUPAC name of (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione (CID 91752676) is (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione.
What is the SMILES notation for (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione?
The canonical SMILES for (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione is O=C1CC[C@H](CCc2ccccc2)OC(=O)CO1.
What is the InChIKey of (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione?
The InChIKey is HPTMZEXRPOEIKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O4/c15-13-9-8-12(18-14(16)10-17-13)7-6-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m0/s1.
What are the key properties of (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione?
(8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-phenylethyl)-1,4-dioxocane-2,5-dione is sourced from PubChem (CID 91752676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).