5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione

C17H18O3 — CID 163051938

IUPAC5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
SMILESCC12CCCC3(C)c4ccccc4C(C(=O)OC1=O)C23
InChIInChI=1S/C17H18O3/c1-16-8-5-9-17(2)13(16)12(14(18)20-15(17)19)10-6-3-4-7-11(10)16/h3-4,6-7,12-13H,5,8-9H2,1-2H3
InChIKeyHPJFNUUFNUSVSA-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.93
Rot. Bonds

About 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione

5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione (PubChem CID 163051938) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione.

Molecular Properties

Compound Name5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
PubChem CID163051938
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
SMILESCC12CCCC3(C)c4ccccc4C(C(=O)OC1=O)C23
InChIInChI=1S/C17H18O3/c1-16-8-5-9-17(2)13(16)12(14(18)20-15(17)19)10-6-3-4-7-11(10)16/h3-4,6-7,12-13H,5,8-9H2,1-2H3
InChIKeyHPJFNUUFNUSVSA-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
The IUPAC name of 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione (CID 163051938) is 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione.
What is the SMILES notation for 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
The canonical SMILES for 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione is CC12CCCC3(C)c4ccccc4C(C(=O)OC1=O)C23.
What is the InChIKey of 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
The InChIKey is HPJFNUUFNUSVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-16-8-5-9-17(2)13(16)12(14(18)20-15(17)19)10-6-3-4-7-11(10)16/h3-4,6-7,12-13H,5,8-9H2,1-2H3.
What are the key properties of 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione?
5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione has a molecular weight of 270.33 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione is sourced from PubChem (CID 163051938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).