(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

C15H20O3 — CID 154497096

IUPAC(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESC=C1CC[C@H]2[C@@H]3C(=O)O[C@H](C(=O)[C@]12C)[C@H]3C(C)C
InChIInChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11-,12-,15+/m0/s1
InChIKeyAFKMPTKEDFWMES-IAGXKZSMSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds1

About (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (PubChem CID 154497096) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
PubChem CID154497096
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESC=C1CC[C@H]2[C@@H]3C(=O)O[C@H](C(=O)[C@]12C)[C@H]3C(C)C
InChIInChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11-,12-,15+/m0/s1
InChIKeyAFKMPTKEDFWMES-IAGXKZSMSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione with MolForge

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Related Compounds

Mitrekaurenone
CID 11381465
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 12193024
6-Methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 85385829
(1R,2S,6R,8R,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 11064768
(3aS,5aR,8aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843919
(3S,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843920
(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134844037
(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
CID 135024534
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 139114535
Kaur-16-en-18-oic acid, 6alpha-hydroxy-7-oxo-, gamma-lactone
CID 586521
(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-5-[(1S,2R,5S)-2-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
CID 130227793
2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 130267014

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The IUPAC name of (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (CID 154497096) is (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.
What is the SMILES notation for (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The canonical SMILES for (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is C=C1CC[C@H]2[C@@H]3C(=O)O[C@H](C(=O)[C@]12C)[C@H]3C(C)C.
What is the InChIKey of (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The InChIKey is AFKMPTKEDFWMES-IAGXKZSMSA-N. The full InChI is InChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11-,12-,15+/m0/s1.
What are the key properties of (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is sourced from PubChem (CID 154497096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).