1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione

C16H18O3 — CID 134853260

IUPAC1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione
SMILESC=C1C(C)=C2CCCCC2C12C(=O)C=C(C)OC2=O
InChIInChI=1S/C16H18O3/c1-9-8-14(17)16(15(18)19-9)11(3)10(2)12-6-4-5-7-13(12)16/h8,13H,3-7H2,1-2H3
InChIKeyHIYHVSOKUJVAIG-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.08
Rot. Bonds

About 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione

1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione (PubChem CID 134853260) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione.

Molecular Properties

Compound Name1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione
PubChem CID134853260
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione
SMILESC=C1C(C)=C2CCCCC2C12C(=O)C=C(C)OC2=O
InChIInChI=1S/C16H18O3/c1-9-8-14(17)16(15(18)19-9)11(3)10(2)12-6-4-5-7-13(12)16/h8,13H,3-7H2,1-2H3
InChIKeyHIYHVSOKUJVAIG-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.08
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 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione?
The IUPAC name of 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione (CID 134853260) is 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione.
What is the SMILES notation for 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione?
The canonical SMILES for 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione is C=C1C(C)=C2CCCCC2C12C(=O)C=C(C)OC2=O.
What is the InChIKey of 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione?
The InChIKey is HIYHVSOKUJVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-8-14(17)16(15(18)19-9)11(3)10(2)12-6-4-5-7-13(12)16/h8,13H,3-7H2,1-2H3.
What are the key properties of 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione?
1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione has a molecular weight of 258.32 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6'-dimethyl-2-methylidenespiro[4,5,6,7-tetrahydro-3aH-indene-3,3'-pyran]-2',4'-dione is sourced from PubChem (CID 134853260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).