4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one

C15H16O2 — CID 75144765

IUPAC4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one
SMILESCC1=C2C(=O)c3c(C)coc3CC2(C)C2CC12
InChIInChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3
InChIKeyJWUZQAFWZLAXJS-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.30
Rot. Bonds

About 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one

4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one (PubChem CID 75144765) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one.

Molecular Properties

Compound Name4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one
PubChem CID75144765
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one
SMILESCC1=C2C(=O)c3c(C)coc3CC2(C)C2CC12
InChIInChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3
InChIKeyJWUZQAFWZLAXJS-UHFFFAOYSA-N
XLogP3.30
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one?
The IUPAC name of 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one (CID 75144765) is 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one.
What is the SMILES notation for 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one?
The canonical SMILES for 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one is CC1=C2C(=O)c3c(C)coc3CC2(C)C2CC12.
What is the InChIKey of 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one?
The InChIKey is JWUZQAFWZLAXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3.
What are the key properties of 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one?
4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one has a molecular weight of 228.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one is sourced from PubChem (CID 75144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).