(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione

C15H20O3 — CID 139095225

IUPAC(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
SMILESCC[C@@H]1CC(=O)C=C2CC[C@@H]3C(C)(C)OC(=O)[C@@]213
InChIInChI=1S/C15H20O3/c1-4-9-7-11(16)8-10-5-6-12-14(2,3)18-13(17)15(9,10)12/h8-9,12H,4-7H2,1-3H3/t9-,12-,15-/m1/s1
InChIKeyDBXRERFFCSMDGG-DDHOLCJHSA-N
MW248.32 g/mol
LogP2.64
Rot. Bonds1

About (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione

(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione (PubChem CID 139095225) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
PubChem CID139095225
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
SMILESCC[C@@H]1CC(=O)C=C2CC[C@@H]3C(C)(C)OC(=O)[C@@]213
InChIInChI=1S/C15H20O3/c1-4-9-7-11(16)8-10-5-6-12-14(2,3)18-13(17)15(9,10)12/h8-9,12H,4-7H2,1-3H3/t9-,12-,15-/m1/s1
InChIKeyDBXRERFFCSMDGG-DDHOLCJHSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione with MolForge

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Related Compounds

(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 163012343
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 102319388
methyl (3aS,6aS)-6-methyl-2-oxo-6a-propan-2-yl-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922518
(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095226
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59944131
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
CID 91222167
(1S,6S)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
CID 140813592
(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
CID 140813595
1-(3-Methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339244
1-(2-Methylprop-2-enoyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339245

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
The IUPAC name of (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione (CID 139095225) is (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione.
What is the SMILES notation for (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
The canonical SMILES for (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione is CC[C@@H]1CC(=O)C=C2CC[C@@H]3C(C)(C)OC(=O)[C@@]213.
What is the InChIKey of (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
The InChIKey is DBXRERFFCSMDGG-DDHOLCJHSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-9-7-11(16)8-10-5-6-12-14(2,3)18-13(17)15(9,10)12/h8-9,12H,4-7H2,1-3H3/t9-,12-,15-/m1/s1.
What are the key properties of (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione has a molecular weight of 248.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione is sourced from PubChem (CID 139095225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).