5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone

C9H8O5 — CID 88766144

IUPAC5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
SMILESCC1(C)C(=O)C2C(=O)OC(=O)C2C1=O
InChIInChI=1S/C9H8O5/c1-9(2)5(10)3-4(6(9)11)8(13)14-7(3)12/h3-4H,1-2H3
InChIKeyKLWWXOSDMXBHDU-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.52
Rot. Bonds

About 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone

5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone (PubChem CID 88766144) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone.

Molecular Properties

Compound Name5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
PubChem CID88766144
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
SMILESCC1(C)C(=O)C2C(=O)OC(=O)C2C1=O
InChIInChI=1S/C9H8O5/c1-9(2)5(10)3-4(6(9)11)8(13)14-7(3)12/h3-4H,1-2H3
InChIKeyKLWWXOSDMXBHDU-UHFFFAOYSA-N
XLogP-0.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-6-oxabicyclo[3.1.0]hexane-2,4-dione
CID 45120337
(1R,5R)-3,6-dioxabicyclo[3.1.0]hexane-2,4-dione
CID 98050944
4,5,6,7-tetrafluoro-3a,7a-dihydro-2-benzofuran-1,3-dione
CID 118882412
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
3,3,5-trimethyloxolane-2,4-dione
CID 13439661
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
CID 154715926
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
3,8-dioxabicyclo[3.2.1]octane-2,4-dione
CID 13425799
3,4-bis(phosphanyl)oxolane-2,5-dione
CID 88635886
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116507
(3aR,4S,9bR)-7,7-dimethyl-4-phenyl-3a,4,5,6,8,9b-hexahydrobenzo[e][2]benzofuran-1,3,9-trione
CID 15350785

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
The IUPAC name of 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone (CID 88766144) is 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone.
What is the SMILES notation for 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
The canonical SMILES for 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone is CC1(C)C(=O)C2C(=O)OC(=O)C2C1=O.
What is the InChIKey of 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
The InChIKey is KLWWXOSDMXBHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-9(2)5(10)3-4(6(9)11)8(13)14-7(3)12/h3-4H,1-2H3.
What are the key properties of 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone has a molecular weight of 196.16 g/mol, XLogP of -0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone is sourced from PubChem (CID 88766144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).