(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione

C13H18O3 — CID 134860602

IUPAC(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
SMILESC[C@]12COC(=O)[C@@H]1[C@@H]1CCC[C@]1(C)C(=O)C2
InChIInChI=1S/C13H18O3/c1-12-6-9(14)13(2)5-3-4-8(13)10(12)11(15)16-7-12/h8,10H,3-7H2,1-2H3/t8-,10-,12-,13-/m0/s1
InChIKeyMGEFBAGKCYTMNK-JBSCMGISSA-N
MW222.28 g/mol
LogP1.94
Rot. Bonds

About (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione

(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione (PubChem CID 134860602) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
PubChem CID134860602
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
SMILESC[C@]12COC(=O)[C@@H]1[C@@H]1CCC[C@]1(C)C(=O)C2
InChIInChI=1S/C13H18O3/c1-12-6-9(14)13(2)5-3-4-8(13)10(12)11(15)16-7-12/h8,10H,3-7H2,1-2H3/t8-,10-,12-,13-/m0/s1
InChIKeyMGEFBAGKCYTMNK-JBSCMGISSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione with MolForge

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Related Compounds

9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
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
(1-Oxo-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)methyl propanoate
CID 66603946
(S)-2-((1R,3aR,7aR)-7a-methyl-4-oxooctahydro-1H-inden-1-yl)propyl acetate
CID 60005329
cis-Ethyl 7-methyl-9-oxospiro[4.5]decane-6-carboxylate
CID 131732745
(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione
CID 11769424
methyl (3aS,7aR)-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 14961717
Methyl 3-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)propanoate
CID 85435954
(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 132821118
(3aS,5aR,8aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843919
(3S,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843920
(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134844037

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
The IUPAC name of (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione (CID 134860602) is (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione.
What is the SMILES notation for (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
The canonical SMILES for (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione is C[C@]12COC(=O)[C@@H]1[C@@H]1CCC[C@]1(C)C(=O)C2.
What is the InChIKey of (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
The InChIKey is MGEFBAGKCYTMNK-JBSCMGISSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-6-9(14)13(2)5-3-4-8(13)10(12)11(15)16-7-12/h8,10H,3-7H2,1-2H3/t8-,10-,12-,13-/m0/s1.
What are the key properties of (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione has a molecular weight of 222.28 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione is sourced from PubChem (CID 134860602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).