1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene

C20H30O3 — CID 74052238

IUPAC1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene
SMILESCC1=CCC(=C(C)C)CC2OC2(C)CC=CC2(C)CCC1OO2
InChIInChI=1S/C20H30O3/c1-14(2)16-8-7-15(3)17-9-12-19(4,23-22-17)10-6-11-20(5)18(13-16)21-20/h6-7,10,17-18H,8-9,11-13H2,1-5H3
InChIKeyUELHJSFKTYFPFX-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.04
Rot. Bonds

About 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene

1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene (PubChem CID 74052238) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene.

Molecular Properties

Compound Name1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene
PubChem CID74052238
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene
SMILESCC1=CCC(=C(C)C)CC2OC2(C)CC=CC2(C)CCC1OO2
InChIInChI=1S/C20H30O3/c1-14(2)16-8-7-15(3)17-9-12-19(4,23-22-17)10-6-11-20(5)18(13-16)21-20/h6-7,10,17-18H,8-9,11-13H2,1-5H3
InChIKeyUELHJSFKTYFPFX-UHFFFAOYSA-N
XLogP5.04
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene?
The IUPAC name of 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene (CID 74052238) is 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene.
What is the SMILES notation for 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene?
The canonical SMILES for 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene is CC1=CCC(=C(C)C)CC2OC2(C)CC=CC2(C)CCC1OO2.
What is the InChIKey of 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene?
The InChIKey is UELHJSFKTYFPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)16-8-7-15(3)17-9-12-19(4,23-22-17)10-6-11-20(5)18(13-16)21-20/h6-7,10,17-18H,8-9,11-13H2,1-5H3.
What are the key properties of 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene?
1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene has a molecular weight of 318.46 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,12-trimethyl-9-propan-2-ylidene-6,14,15-trioxatricyclo[11.2.2.05,7]heptadeca-2,11-diene is sourced from PubChem (CID 74052238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).