(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one

C12H16O4 — CID 11020529

IUPAC(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one
SMILESCC1(C)O[C@H]2[C@@](C)(O1)[C@@H]1C=CC(=O)[C@@]2(C)O1
InChIInChI=1S/C12H16O4/c1-10(2)15-9-11(3)7(13)5-6-8(14-11)12(9,4)16-10/h5-6,8-9H,1-4H3/t8-,9+,11+,12-/m0/s1
InChIKeyANGAOMYNDADJRC-SPFNVWMYSA-N
MW224.26 g/mol
LogP1.19
Rot. Bonds

About (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one

(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one (PubChem CID 11020529) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one
PubChem CID11020529
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one
SMILESCC1(C)O[C@H]2[C@@](C)(O1)[C@@H]1C=CC(=O)[C@@]2(C)O1
InChIInChI=1S/C12H16O4/c1-10(2)15-9-11(3)7(13)5-6-8(14-11)12(9,4)16-10/h5-6,8-9H,1-4H3/t8-,9+,11+,12-/m0/s1
InChIKeyANGAOMYNDADJRC-SPFNVWMYSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-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

6-Ethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031647
(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one
CID 11053295
(1R,2S,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 11118605
1-Acetyl-3,5,7,12-tetraoxatricyclo[7.2.1.02,8]dodec-10-ene-4,6-dione
CID 88399986
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 10923539
(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 11065439
(3aS,6aR)-3a-[(1R)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one
CID 11345513
(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one
CID 11665906
1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone
CID 56935436
(3aS,8aR,8bR)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one
CID 101176618
4,11-Dioxatricyclo[5.3.1.01,5]undec-8-en-10-one
CID 130036434

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
The IUPAC name of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one (CID 11020529) is (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one.
What is the SMILES notation for (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
The canonical SMILES for (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one is CC1(C)O[C@H]2[C@@](C)(O1)[C@@H]1C=CC(=O)[C@@]2(C)O1.
What is the InChIKey of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
The InChIKey is ANGAOMYNDADJRC-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H16O4/c1-10(2)15-9-11(3)7(13)5-6-8(14-11)12(9,4)16-10/h5-6,8-9H,1-4H3/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one has a molecular weight of 224.26 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one is sourced from PubChem (CID 11020529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).