9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione

C16H22O4 — CID 68723030

IUPAC9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione
SMILESCC1C=CCC2(CCCC2)C12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C16H22O4/c1-11-7-6-10-15(8-4-5-9-15)16(11)12(17)19-14(2,3)20-13(16)18/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyPPSNRBBGAJWCTD-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.97
Rot. Bonds

About 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione

9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione (PubChem CID 68723030) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione.

Molecular Properties

Compound Name9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione
PubChem CID68723030
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione
SMILESCC1C=CCC2(CCCC2)C12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C16H22O4/c1-11-7-6-10-15(8-4-5-9-15)16(11)12(17)19-14(2,3)20-13(16)18/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyPPSNRBBGAJWCTD-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione?
The IUPAC name of 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione (CID 68723030) is 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione.
What is the SMILES notation for 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione?
The canonical SMILES for 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione is CC1C=CCC2(CCCC2)C12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione?
The InChIKey is PPSNRBBGAJWCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11-7-6-10-15(8-4-5-9-15)16(11)12(17)19-14(2,3)20-13(16)18/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione?
9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione has a molecular weight of 278.35 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,12-trimethyl-8,10-dioxadispiro[4.0.56.45]pentadec-13-ene-7,11-dione is sourced from PubChem (CID 68723030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).