3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione

C15H18O5 — CID 162852848

IUPAC3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione
SMILESCC1C(=O)OC23CC4CCCC5C(=O)OC(C45C)C12O3
InChIInChI=1S/C15H18O5/c1-7-10(16)19-14-6-8-4-3-5-9-11(17)18-12(13(8,9)2)15(7,14)20-14/h7-9,12H,3-6H2,1-2H3
InChIKeyJHTSTOZAHFSHJV-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.40
Rot. Bonds

About 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione

3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione (PubChem CID 162852848) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione.

Molecular Properties

Compound Name3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione
PubChem CID162852848
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione
SMILESCC1C(=O)OC23CC4CCCC5C(=O)OC(C45C)C12O3
InChIInChI=1S/C15H18O5/c1-7-10(16)19-14-6-8-4-3-5-9-11(17)18-12(13(8,9)2)15(7,14)20-14/h7-9,12H,3-6H2,1-2H3
InChIKeyJHTSTOZAHFSHJV-UHFFFAOYSA-N
XLogP1.40
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione?
The IUPAC name of 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione (CID 162852848) is 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione.
What is the SMILES notation for 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione?
The canonical SMILES for 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione is CC1C(=O)OC23CC4CCCC5C(=O)OC(C45C)C12O3.
What is the InChIKey of 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione?
The InChIKey is JHTSTOZAHFSHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-7-10(16)19-14-6-8-4-3-5-9-11(17)18-12(13(8,9)2)15(7,14)20-14/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione?
3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione has a molecular weight of 278.30 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione is sourced from PubChem (CID 162852848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).