dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate

C15H20O6 — CID 11500327

IUPACdimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CC[C@@H]3CC(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C15H20O6/c1-19-13(17)15(14(18)20-2)6-5-8-3-4-9-7-10(16)21-12(9)11(8)15/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyAGXUZKCFBDRTJK-LSKIRQOJSA-N
MW296.32 g/mol
LogP1.07
Rot. Bonds2

About dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate

dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate (PubChem CID 11500327) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
PubChem CID11500327
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CC[C@@H]3CC(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C15H20O6/c1-19-13(17)15(14(18)20-2)6-5-8-3-4-9-7-10(16)21-12(9)11(8)15/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyAGXUZKCFBDRTJK-LSKIRQOJSA-N
XLogP1.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate with MolForge

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Related Compounds

3-O-Methylmalonylcabraleahydroxylactone
CID 16215551
(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
(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
CID 44568211
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
1-O-methyl 3-O-[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanedioate
CID 162956965
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
methyl 5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 130351806
[(4S)-1,3-dioxo-4,5,5a,6,7,8,8a,8b-octahydro-3aH-cyclopenta[e][2]benzofuran-4-yl] acetate
CID 359549
[(4S,8aR,8bR)-1,3-dioxo-4,5,5a,6,7,8,8a,8b-octahydro-3aH-cyclopenta[e]isobenzofuran-4-yl] acetate
CID 49767003
(3aS,5aR,6R,8aS,8bS)-6,8b-dimethyltetrahydro-1H-8a,5a-(epoxyethano)indeno[4,5-c]furan-3,4,10(3aH,5H)-trione
CID 91758440

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
The IUPAC name of dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate (CID 11500327) is dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
The canonical SMILES for dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H]2CC[C@@H]3CC(=O)O[C@@H]3[C@H]21.
What is the InChIKey of dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
The InChIKey is AGXUZKCFBDRTJK-LSKIRQOJSA-N. The full InChI is InChI=1S/C15H20O6/c1-19-13(17)15(14(18)20-2)6-5-8-3-4-9-7-10(16)21-12(9)11(8)15/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,5aR,8aR,8bS)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate is sourced from PubChem (CID 11500327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).