cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione

C13H14O2 — CID 59919081

IUPACcis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
SMILESC[C@@H]1C(=O)CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C13H14O2/c1-9-12(7-11(14)8-13(9)15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12+/m0/s1
InChIKeyUXVWBPUNDZEIOG-JOYOIKCWSA-N
MW202.25 g/mol
LogP2.34
Rot. Bonds1

About cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione

cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione (PubChem CID 59919081) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Namecis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
PubChem CID59919081
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namecis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
SMILESC[C@@H]1C(=O)CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C13H14O2/c1-9-12(7-11(14)8-13(9)15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12+/m0/s1
InChIKeyUXVWBPUNDZEIOG-JOYOIKCWSA-N
XLogP2.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione?
The IUPAC name of cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione (CID 59919081) is cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione is C[C@@H]1C(=O)CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione?
The InChIKey is UXVWBPUNDZEIOG-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H14O2/c1-9-12(7-11(14)8-13(9)15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione?
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione has a molecular weight of 202.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 59919081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).