(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

C12H16O3 — CID 132821118

IUPAC(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESC[C@@]12CCC(=O)[C@@H]1[C@H]1CC(=O)O[C@H]1CC2
InChIInChI=1S/C12H16O3/c1-12-4-2-8(13)11(12)7-6-10(14)15-9(7)3-5-12/h7,9,11H,2-6H2,1H3/t7-,9-,11-,12-/m0/s1
InChIKeyYYSYLHLYBMJGSY-QZDOIJKTSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds

About (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (PubChem CID 132821118) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
PubChem CID132821118
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESC[C@@]12CCC(=O)[C@@H]1[C@H]1CC(=O)O[C@H]1CC2
InChIInChI=1S/C12H16O3/c1-12-4-2-8(13)11(12)7-6-10(14)15-9(7)3-5-12/h7,9,11H,2-6H2,1H3/t7-,9-,11-,12-/m0/s1
InChIKeyYYSYLHLYBMJGSY-QZDOIJKTSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione with MolForge

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Related Compounds

(4aR,6aS,9aS,9bS)-6a-methyldecahydrocyclopenta[f]chromene-3,7-dione
CID 10955154
(1R,3R,6R,7R,9R,10R,12R)-1,6,10-trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
CID 14287137
1,6,10-Trimethyl-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
CID 14287136
(1S,2R,5R,6S,9R,11S,13S)-5,9,13-trimethyl-3-oxatetracyclo[7.4.0.02,6.011,13]tridecan-4-one
CID 101618795
(1S,2R,5S,6S,9R,11S,13S)-5,9,13-trimethyl-3-oxatetracyclo[7.4.0.02,6.011,13]tridecan-4-one
CID 101618796
methyl (3aS,4R,5aS,7R,8aS,8bR)-4,8b-dimethyl-2-oxo-3a,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1]benzofuran-7-carboxylate
CID 172448496
(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
CID 11436041
(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione
CID 11769424
(3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 46894182
(2R,6R)-1-methyl-3-oxatricyclo[5.2.2.02,6]undecane-4,8-dione
CID 101808273
(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134860602
(3aR,5R,6S,6aS,9R,9aS)-6-(methoxymethyl)-5,6,9-trimethyl-3a,5,6a,7,8,9-hexahydro-1H-cyclopenta[d][1]benzofuran-2,4-dione
CID 168333897

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (CID 132821118) is (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is C[C@@]12CCC(=O)[C@@H]1[C@H]1CC(=O)O[C@H]1CC2.
What is the InChIKey of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The InChIKey is YYSYLHLYBMJGSY-QZDOIJKTSA-N. The full InChI is InChI=1S/C12H16O3/c1-12-4-2-8(13)11(12)7-6-10(14)15-9(7)3-5-12/h7,9,11H,2-6H2,1H3/t7-,9-,11-,12-/m0/s1.
What are the key properties of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione has a molecular weight of 208.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is sourced from PubChem (CID 132821118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).