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

C12H14O3 — CID 46896150

IUPAC(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESC[C@@]12C=CC(=O)[C@@H]1[C@H]1CC(=O)O[C@H]1CC2
InChIInChI=1S/C12H14O3/c1-12-4-2-8(13)11(12)7-6-10(14)15-9(7)3-5-12/h2,4,7,9,11H,3,5-6H2,1H3/t7-,9-,11-,12-/m0/s1
InChIKeyMAIFDZTVACEGFA-QZDOIJKTSA-N
MW206.24 g/mol
LogP1.47
Rot. Bonds

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

(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione (PubChem CID 46896150) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione
PubChem CID46896150
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESC[C@@]12C=CC(=O)[C@@H]1[C@H]1CC(=O)O[C@H]1CC2
InChIInChI=1S/C12H14O3/c1-12-4-2-8(13)11(12)7-6-10(14)15-9(7)3-5-12/h2,4,7,9,11H,3,5-6H2,1H3/t7-,9-,11-,12-/m0/s1
InChIKeyMAIFDZTVACEGFA-QZDOIJKTSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Lumisantonin
CID 98416
(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 12599245
(3S,3aS,5aS,9aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 11064695
(1R,2S,5S,6S,9S,10R)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
CID 101596929
(3S,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
CID 101324759
(2S,5S,6S,9S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
CID 45267690
(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
(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
CID 162916739
(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 162929212
(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
CID 162952707
(3S,3aR,4aR,8aR,9aR)-3,8a-dimethyl-5-methylidene-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2,6-dione
CID 163016642
(3S,3aS,5aR,9aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 163060544

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione (CID 46896150) is (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione is C[C@@]12C=CC(=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,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione?
The InChIKey is MAIFDZTVACEGFA-QZDOIJKTSA-N. The full InChI is InChI=1S/C12H14O3/c1-12-4-2-8(13)11(12)7-6-10(14)15-9(7)3-5-12/h2,4,7,9,11H,3,5-6H2,1H3/t7-,9-,11-,12-/m0/s1.
What are the key properties of (3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione?
(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione has a molecular weight of 206.24 g/mol, XLogP of 1.47, 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,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione is sourced from PubChem (CID 46896150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).