(3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione

C12H16O3 — CID 74538866

IUPAC(3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione
SMILESCCC[C@]12OC(=O)C[C@H]1C(=O)C(C)=C2C
InChIInChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3/t9-,12+/m0/s1
InChIKeyQKLQQLIQCZVCLR-JOYOIKCWSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds2

About (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione

(3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione (PubChem CID 74538866) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione.

Molecular Properties

Compound Name(3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione
PubChem CID74538866
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione
SMILESCCC[C@]12OC(=O)C[C@H]1C(=O)C(C)=C2C
InChIInChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3/t9-,12+/m0/s1
InChIKeyQKLQQLIQCZVCLR-JOYOIKCWSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
The IUPAC name of (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione (CID 74538866) is (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione.
What is the SMILES notation for (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
The canonical SMILES for (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione is CCC[C@]12OC(=O)C[C@H]1C(=O)C(C)=C2C.
What is the InChIKey of (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
The InChIKey is QKLQQLIQCZVCLR-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione?
(3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,6-dimethyl-6a-propyl-3,3a-dihydrocyclopenta[b]furan-2,4-dione is sourced from PubChem (CID 74538866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).