(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one

C15H20O2 — CID 162912447

IUPAC(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
SMILESC=C1C(=O)O[C@]23CC1CC[C@@]2(C)CCCC3=C
InChIInChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12?,14-,15+/m1/s1
InChIKeyLGGISTNQEQBGNY-UCWKZMIHSA-N
MW232.32 g/mol
LogP3.38
Rot. Bonds

About (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one

(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one (PubChem CID 162912447) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one.

Molecular Properties

Compound Name(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
PubChem CID162912447
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
SMILESC=C1C(=O)O[C@]23CC1CC[C@@]2(C)CCCC3=C
InChIInChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12?,14-,15+/m1/s1
InChIKeyLGGISTNQEQBGNY-UCWKZMIHSA-N
XLogP3.38
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 ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
The IUPAC name of (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one (CID 162912447) is (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one.
What is the SMILES notation for (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
The canonical SMILES for (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one is C=C1C(=O)O[C@]23CC1CC[C@@]2(C)CCCC3=C.
What is the InChIKey of (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
The InChIKey is LGGISTNQEQBGNY-UCWKZMIHSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12?,14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one has a molecular weight of 232.32 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one is sourced from PubChem (CID 162912447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).