(1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one

C15H20O2 — CID 162892517

IUPAC(1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
SMILESC=C1CCC[C@H]2C(=C)C(=O)O[C@]23[C@H](C)CC[C@H]13
InChIInChI=1S/C15H20O2/c1-9-5-4-6-13-11(3)14(16)17-15(13)10(2)7-8-12(9)15/h10,12-13H,1,3-8H2,2H3/t10-,12-,13+,15+/m1/s1
InChIKeyKQRRKYOJZSNEMG-PBOSXPJTSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one

(1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one (PubChem CID 162892517) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one.

Molecular Properties

Compound Name(1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
PubChem CID162892517
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
SMILESC=C1CCC[C@H]2C(=C)C(=O)O[C@]23[C@H](C)CC[C@H]13
InChIInChI=1S/C15H20O2/c1-9-5-4-6-13-11(3)14(16)17-15(13)10(2)7-8-12(9)15/h10,12-13H,1,3-8H2,2H3/t10-,12-,13+,15+/m1/s1
InChIKeyKQRRKYOJZSNEMG-PBOSXPJTSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
The IUPAC name of (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one (CID 162892517) is (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one.
What is the SMILES notation for (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
The canonical SMILES for (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one is C=C1CCC[C@H]2C(=C)C(=O)O[C@]23[C@H](C)CC[C@H]13.
What is the InChIKey of (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
The InChIKey is KQRRKYOJZSNEMG-PBOSXPJTSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-6-13-11(3)14(16)17-15(13)10(2)7-8-12(9)15/h10,12-13H,1,3-8H2,2H3/t10-,12-,13+,15+/m1/s1.
What are the key properties of (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one?
(1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,10R,13R)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one is sourced from PubChem (CID 162892517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).