(8S)-8-phenylcyclodecane-1,3,6-trione

C16H18O3 — CID 125480091

IUPAC(8S)-8-phenylcyclodecane-1,3,6-trione
SMILESO=C1CCC(=O)C[C@@H](c2ccccc2)CCC(=O)C1
InChIInChI=1S/C16H18O3/c17-14-8-9-16(19)11-15(18)7-6-13(10-14)12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m0/s1
InChIKeyVHRJCIVYFFMPNR-ZDUSSCGKSA-N
MW258.32 g/mol
LogP2.83
Rot. Bonds1

About (8S)-8-phenylcyclodecane-1,3,6-trione

(8S)-8-phenylcyclodecane-1,3,6-trione (PubChem CID 125480091) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (8S)-8-phenylcyclodecane-1,3,6-trione.

Molecular Properties

Compound Name(8S)-8-phenylcyclodecane-1,3,6-trione
PubChem CID125480091
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(8S)-8-phenylcyclodecane-1,3,6-trione
SMILESO=C1CCC(=O)C[C@@H](c2ccccc2)CCC(=O)C1
InChIInChI=1S/C16H18O3/c17-14-8-9-16(19)11-15(18)7-6-13(10-14)12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m0/s1
InChIKeyVHRJCIVYFFMPNR-ZDUSSCGKSA-N
XLogP2.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-phenylcyclodecane-1,3,6-trione?
The IUPAC name of (8S)-8-phenylcyclodecane-1,3,6-trione (CID 125480091) is (8S)-8-phenylcyclodecane-1,3,6-trione.
What is the SMILES notation for (8S)-8-phenylcyclodecane-1,3,6-trione?
The canonical SMILES for (8S)-8-phenylcyclodecane-1,3,6-trione is O=C1CCC(=O)C[C@@H](c2ccccc2)CCC(=O)C1.
What is the InChIKey of (8S)-8-phenylcyclodecane-1,3,6-trione?
The InChIKey is VHRJCIVYFFMPNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18O3/c17-14-8-9-16(19)11-15(18)7-6-13(10-14)12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m0/s1.
What are the key properties of (8S)-8-phenylcyclodecane-1,3,6-trione?
(8S)-8-phenylcyclodecane-1,3,6-trione has a molecular weight of 258.32 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-phenylcyclodecane-1,3,6-trione is sourced from PubChem (CID 125480091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).