6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione

C15H16O3 — CID 134862905

IUPAC6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione
SMILESC=C1C(C)=C2CCCC2C12C(=O)C=C(C)OC2=O
InChIInChI=1S/C15H16O3/c1-8-7-13(16)15(14(17)18-8)10(3)9(2)11-5-4-6-12(11)15/h7,12H,3-6H2,1-2H3
InChIKeyIKNWTXSUNNSFID-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.69
Rot. Bonds

About 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione

6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione (PubChem CID 134862905) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione.

Molecular Properties

Compound Name6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione
PubChem CID134862905
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione
SMILESC=C1C(C)=C2CCCC2C12C(=O)C=C(C)OC2=O
InChIInChI=1S/C15H16O3/c1-8-7-13(16)15(14(17)18-8)10(3)9(2)11-5-4-6-12(11)15/h7,12H,3-6H2,1-2H3
InChIKeyIKNWTXSUNNSFID-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.69
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 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione?
The IUPAC name of 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione (CID 134862905) is 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione.
What is the SMILES notation for 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione?
The canonical SMILES for 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione is C=C1C(C)=C2CCCC2C12C(=O)C=C(C)OC2=O.
What is the InChIKey of 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione?
The InChIKey is IKNWTXSUNNSFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-8-7-13(16)15(14(17)18-8)10(3)9(2)11-5-4-6-12(11)15/h7,12H,3-6H2,1-2H3.
What are the key properties of 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione?
6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione has a molecular weight of 244.29 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6'-dimethyl-5-methylidenespiro[1,2,3,3a-tetrahydropentalene-4,3'-pyran]-2',4'-dione is sourced from PubChem (CID 134862905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).