1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione

C18H18O5 — CID 58069133

IUPAC1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione
SMILESCC1=C(C)C2=C3C(=O)OC(=O)C3=C3C(C)=C(C)OC3(C)C2(C)O1
InChIInChI=1S/C18H18O5/c1-7-9(3)22-17(5)13(7)11-12(16(20)21-15(11)19)14-8(2)10(4)23-18(14,17)6/h1-6H3
InChIKeyGQZFTQCKZIFZNB-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.84
Rot. Bonds

About 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione

1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione (PubChem CID 58069133) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione.

Molecular Properties

Compound Name1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione
PubChem CID58069133
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione
SMILESCC1=C(C)C2=C3C(=O)OC(=O)C3=C3C(C)=C(C)OC3(C)C2(C)O1
InChIInChI=1S/C18H18O5/c1-7-9(3)22-17(5)13(7)11-12(16(20)21-15(11)19)14-8(2)10(4)23-18(14,17)6/h1-6H3
InChIKeyGQZFTQCKZIFZNB-UHFFFAOYSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione?
The IUPAC name of 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione (CID 58069133) is 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione.
What is the SMILES notation for 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione?
The canonical SMILES for 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione is CC1=C(C)C2=C3C(=O)OC(=O)C3=C3C(C)=C(C)OC3(C)C2(C)O1.
What is the InChIKey of 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione?
The InChIKey is GQZFTQCKZIFZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-7-9(3)22-17(5)13(7)11-12(16(20)21-15(11)19)14-8(2)10(4)23-18(14,17)6/h1-6H3.
What are the key properties of 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione?
1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione has a molecular weight of 314.34 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,13,14-hexamethyl-3,9,15-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene-8,10-dione is sourced from PubChem (CID 58069133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).