3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one

C15H18O3 — CID 85389848

IUPAC3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
SMILESCC1=CCC23OC2(C)CCC2=C(C)C(=O)OC2C13
InChIInChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,11-12H,5-7H2,1-3H3
InChIKeyFBMFZUVWPCVTSM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.52
Rot. Bonds

About 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one

3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one (PubChem CID 85389848) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one.

Molecular Properties

Compound Name3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
PubChem CID85389848
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
SMILESCC1=CCC23OC2(C)CCC2=C(C)C(=O)OC2C13
InChIInChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,11-12H,5-7H2,1-3H3
InChIKeyFBMFZUVWPCVTSM-UHFFFAOYSA-N
XLogP2.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
The IUPAC name of 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one (CID 85389848) is 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one.
What is the SMILES notation for 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
The canonical SMILES for 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one is CC1=CCC23OC2(C)CCC2=C(C)C(=O)OC2C13.
What is the InChIKey of 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
The InChIKey is FBMFZUVWPCVTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,11-12H,5-7H2,1-3H3.
What are the key properties of 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one has a molecular weight of 246.31 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one is sourced from PubChem (CID 85389848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).