(1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one

C15H20O2 — CID 101203446

IUPAC(1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one
SMILESC=C1C(=O)O[C@@H]2C(C)=CC[C@@H]3[C@H]2[C@H]1CC[C@H]3C
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,11-14H,3-4,6-7H2,1-2H3/t8-,11+,12+,13+,14-/m1/s1
InChIKeyYNGRUBMFJCWPHB-SUDMAZQFSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one

(1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one (PubChem CID 101203446) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one.

Molecular Properties

Compound Name(1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one
PubChem CID101203446
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one
SMILESC=C1C(=O)O[C@@H]2C(C)=CC[C@@H]3[C@H]2[C@H]1CC[C@H]3C
InChIInChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,11-14H,3-4,6-7H2,1-2H3/t8-,11+,12+,13+,14-/m1/s1
InChIKeyYNGRUBMFJCWPHB-SUDMAZQFSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Neotussilagolactone
CID 131751132
(3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione
CID 25016668
Sinulobatin A
CID 10427503
PI 200
CID 126751
Arteamisinine I
CID 5320312
methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
CID 11139489
(1S,4S,9S,10S,14S)-5,5,9,16-tetramethyl-13-oxatetracyclo[8.7.0.01,14.04,9]heptadec-15-ene-6,12-dione
CID 10543458
(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
CID 11078036
Ricciocarpin B
CID 11242514
(1S,4R,5R,8R,9S,13S)-4,8-dimethyl-12-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 21632088
3-Acetoxy-4,7(11)-cadinadien-8-one
CID 91884899
(1S,5R,8R,9S,13S)-8-methyl-4,12-dimethylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 162855618

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one?
The IUPAC name of (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one (CID 101203446) is (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one.
What is the SMILES notation for (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one?
The canonical SMILES for (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one is C=C1C(=O)O[C@@H]2C(C)=CC[C@@H]3[C@H]2[C@H]1CC[C@H]3C.
What is the InChIKey of (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one?
The InChIKey is YNGRUBMFJCWPHB-SUDMAZQFSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,11-14H,3-4,6-7H2,1-2H3/t8-,11+,12+,13+,14-/m1/s1.
What are the key properties of (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one?
(1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R,9S,13S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-11-en-3-one is sourced from PubChem (CID 101203446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).