(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione

C14H18O2 — CID 139092807

IUPAC(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
SMILESC=C1C[C@]23C[C@H]1C(=O)C[C@H]2CC[C@H](C)C3=O
InChIInChI=1S/C14H18O2/c1-8-3-4-10-5-12(15)11-7-14(10,13(8)16)6-9(11)2/h8,10-11H,2-7H2,1H3/t8-,10+,11+,14-/m0/s1
InChIKeyITKBIBKPJZEPMW-AGSIJNCFSA-N
MW218.30 g/mol
LogP2.53
Rot. Bonds

About (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione

(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione (PubChem CID 139092807) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione.

Molecular Properties

Compound Name(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
PubChem CID139092807
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
SMILESC=C1C[C@]23C[C@H]1C(=O)C[C@H]2CC[C@H](C)C3=O
InChIInChI=1S/C14H18O2/c1-8-3-4-10-5-12(15)11-7-14(10,13(8)16)6-9(11)2/h8,10-11H,2-7H2,1H3/t8-,10+,11+,14-/m0/s1
InChIKeyITKBIBKPJZEPMW-AGSIJNCFSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione with MolForge

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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
(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione
CID 139249587
(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 67848050
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
(3S)-3-methyl-2-methylidenecyclopentan-1-one
CID 11789153
1-methyl-2-methylidenecyclobutane
CID 20800914
(1S,4R,5S,9R)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595375
(1R,4R,5S,9S)-4-methyl-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
CID 102595376
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67848477

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The IUPAC name of (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione (CID 139092807) is (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione.
What is the SMILES notation for (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The canonical SMILES for (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione is C=C1C[C@]23C[C@H]1C(=O)C[C@H]2CC[C@H](C)C3=O.
What is the InChIKey of (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The InChIKey is ITKBIBKPJZEPMW-AGSIJNCFSA-N. The full InChI is InChI=1S/C14H18O2/c1-8-3-4-10-5-12(15)11-7-14(10,13(8)16)6-9(11)2/h8,10-11H,2-7H2,1H3/t8-,10+,11+,14-/m0/s1.
What are the key properties of (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione has a molecular weight of 218.30 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione is sourced from PubChem (CID 139092807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).