(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione

C13H16O2 — CID 139249587

IUPAC(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione
SMILESC=C1C[C@@]23CCC(=O)C[C@@H]2CC(=O)[C@@H]1C3
InChIInChI=1S/C13H16O2/c1-8-6-13-3-2-10(14)4-9(13)5-12(15)11(8)7-13/h9,11H,1-7H2/t9-,11-,13-/m1/s1
InChIKeyQXUTUVOFPXXMDM-IRUJWGPZSA-N
MW204.27 g/mol
LogP2.28
Rot. Bonds

About (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione

(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione (PubChem CID 139249587) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione.

Molecular Properties

Compound Name(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione
PubChem CID139249587
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione
SMILESC=C1C[C@@]23CCC(=O)C[C@@H]2CC(=O)[C@@H]1C3
InChIInChI=1S/C13H16O2/c1-8-6-13-3-2-10(14)4-9(13)5-12(15)11(8)7-13/h9,11H,1-7H2/t9-,11-,13-/m1/s1
InChIKeyQXUTUVOFPXXMDM-IRUJWGPZSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
CID 135045724
(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
CID 139092807
10-methylspiro[4.5]decan-8-one
CID 11116421
(1R,6R,9R)-6-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
CID 102436648
10-methylsulfanylspiro[4.5]decan-8-one
CID 165498452
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
CID 102318785
6-oxospiro[2.5]octane-2-carboxylic acid
CID 84653004
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(5R,8R,9R,10S,13R,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 125028245
(5R,8R,9R,10S,13R,14R,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 124924214
6-(5-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-one
CID 162782285
(3aR,7aS)-7a-ethyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
CID 102589367

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione?
The IUPAC name of (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione (CID 139249587) is (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione.
What is the SMILES notation for (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione?
The canonical SMILES for (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione is C=C1C[C@@]23CCC(=O)C[C@@H]2CC(=O)[C@@H]1C3.
What is the InChIKey of (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione?
The InChIKey is QXUTUVOFPXXMDM-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-6-13-3-2-10(14)4-9(13)5-12(15)11(8)7-13/h9,11H,1-7H2/t9-,11-,13-/m1/s1.
What are the key properties of (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione?
(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione has a molecular weight of 204.27 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione is sourced from PubChem (CID 139249587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).