(1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C13H18O2 — CID 163032066

IUPAC(1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC=C1CC[C@@H]2[C@@H]3[C@@H](CC[C@H]2C)C(=O)O[C@@H]13
InChIInChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3/t7-,9+,10-,11-,12+/m1/s1
InChIKeyHTFVHPREQYPFTB-JUAIVUMSSA-N
MW206.28 g/mol
LogP2.54
Rot. Bonds

About (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 163032066) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID163032066
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC=C1CC[C@@H]2[C@@H]3[C@@H](CC[C@H]2C)C(=O)O[C@@H]13
InChIInChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3/t7-,9+,10-,11-,12+/m1/s1
InChIKeyHTFVHPREQYPFTB-JUAIVUMSSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 163032066) is (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is C=C1CC[C@@H]2[C@@H]3[C@@H](CC[C@H]2C)C(=O)O[C@@H]13.
What is the InChIKey of (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is HTFVHPREQYPFTB-JUAIVUMSSA-N. The full InChI is InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3/t7-,9+,10-,11-,12+/m1/s1.
What are the key properties of (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,8S,12R)-7-methyl-11-methylidene-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 163032066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).