(1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one

C15H22O2 — CID 11791138

IUPAC(1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
SMILESC=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCC[C@H]3C
InChIInChI=1S/C15H22O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h10,12H,2,4-9H2,1,3H3/t10-,12-,14-,15+/m1/s1
InChIKeyPIJHVHSSMSPXBS-LTZCYQRMSA-N
MW234.34 g/mol
LogP3.46
Rot. Bonds

About (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one

(1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one (PubChem CID 11791138) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one.

Molecular Properties

Compound Name(1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
PubChem CID11791138
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
SMILESC=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCC[C@H]3C
InChIInChI=1S/C15H22O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h10,12H,2,4-9H2,1,3H3/t10-,12-,14-,15+/m1/s1
InChIKeyPIJHVHSSMSPXBS-LTZCYQRMSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one with MolForge

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Related Compounds

Ilicic acid, methyl ester
CID 181463
(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 44557094
(1S,6R,9R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
CID 11020766
(1R,4S,5R,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 102064889
Methyl 2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate
CID 14486958
(1S,4R,5R,8R,9S,13S)-4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 21632088
(1S,5R,8R,9S,13S)-8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 162855618
8-Methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 162855616
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 57391315
(1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 57393094
propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 57398364
(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 162848622

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
The IUPAC name of (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one (CID 11791138) is (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one.
What is the SMILES notation for (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
The canonical SMILES for (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one is C=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCC[C@H]3C.
What is the InChIKey of (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
The InChIKey is PIJHVHSSMSPXBS-LTZCYQRMSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h10,12H,2,4-9H2,1,3H3/t10-,12-,14-,15+/m1/s1.
What are the key properties of (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one?
(1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one has a molecular weight of 234.34 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9R)-2,6-dimethyl-10-methylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one is sourced from PubChem (CID 11791138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).