(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione

C12H14O3 — CID 177485233

IUPAC(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione
SMILESC[C@]12CC=C[C@H]3CC(=O)O[C@@]31CCC2=O
InChIInChI=1S/C12H14O3/c1-11-5-2-3-8-7-10(14)15-12(8,11)6-4-9(11)13/h2-3,8H,4-7H2,1H3/t8-,11+,12-/m0/s1
InChIKeyXHBQDMOVFXCWKB-AXTRIDKLSA-N
MW206.24 g/mol
LogP1.62
Rot. Bonds

About (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione

(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione (PubChem CID 177485233) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione
PubChem CID177485233
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione
SMILESC[C@]12CC=C[C@H]3CC(=O)O[C@@]31CCC2=O
InChIInChI=1S/C12H14O3/c1-11-5-2-3-8-7-10(14)15-12(8,11)6-4-9(11)13/h2-3,8H,4-7H2,1H3/t8-,11+,12-/m0/s1
InChIKeyXHBQDMOVFXCWKB-AXTRIDKLSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione with MolForge

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Related Compounds

(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 12071382
(1S,4R)-spiro[bicyclo[2.2.1]hept-2-ene-7,5'-oxolane]-2'-one
CID 10773325
(7aS)-3a,7a-dimethyl-2,3,6,7-tetrahydroinden-1-one
CID 131204388
(1R,5S)-5-methylbicyclo[3.2.0]hept-2-ene
CID 141236422
7,11-dimethylpentacyclo[8.8.0.01,3.03,7.011,16]octadec-14-en-6-one
CID 123724811
4-methylspiro[4.5]dec-2-en-10-one
CID 12923988
4,5,5,6,6-pentamethyloxan-2-one
CID 134335471
(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 11030167
(3aS,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydroinden-1-one
CID 24827686
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione
CID 102283904

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione?
The IUPAC name of (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione (CID 177485233) is (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione?
The canonical SMILES for (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione is C[C@]12CC=C[C@H]3CC(=O)O[C@@]31CCC2=O.
What is the InChIKey of (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione?
The InChIKey is XHBQDMOVFXCWKB-AXTRIDKLSA-N. The full InChI is InChI=1S/C12H14O3/c1-11-5-2-3-8-7-10(14)15-12(8,11)6-4-9(11)13/h2-3,8H,4-7H2,1H3/t8-,11+,12-/m0/s1.
What are the key properties of (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione?
(3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione has a molecular weight of 206.24 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,9aS)-6a-methyl-3a,6,8,9-tetrahydro-3H-cyclopenta[h][1]benzofuran-2,7-dione is sourced from PubChem (CID 177485233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).