6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione

C14H14O4 — CID 11184166

IUPAC6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(CC2c2ccccc2)C(=O)O1
InChIInChI=1S/C14H14O4/c1-13(2)17-11(15)14(12(16)18-13)8-10(14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyRJSCODSWRYREHR-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.00
Rot. Bonds1

About 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione

6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione (PubChem CID 11184166) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione
PubChem CID11184166
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(CC2c2ccccc2)C(=O)O1
InChIInChI=1S/C14H14O4/c1-13(2)17-11(15)14(12(16)18-13)8-10(14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyRJSCODSWRYREHR-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione?
The IUPAC name of 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione (CID 11184166) is 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione is CC1(C)OC(=O)C2(CC2c2ccccc2)C(=O)O1.
What is the InChIKey of 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione?
The InChIKey is RJSCODSWRYREHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-13(2)17-11(15)14(12(16)18-13)8-10(14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione?
6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione has a molecular weight of 246.26 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-phenyl-5,7-dioxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 11184166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).