(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one

C9H12O4 — CID 102496597

IUPAC(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
SMILESCC(=O)C[C@]12OCC[C@H]1CC(=O)O2
InChIInChI=1S/C9H12O4/c1-6(10)5-9-7(2-3-12-9)4-8(11)13-9/h7H,2-5H2,1H3/t7-,9+/m0/s1
InChIKeyCUYFFSWJMFJFNR-IONNQARKSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds2

About (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one

(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one (PubChem CID 102496597) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
PubChem CID102496597
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
SMILESCC(=O)C[C@]12OCC[C@H]1CC(=O)O2
InChIInChI=1S/C9H12O4/c1-6(10)5-9-7(2-3-12-9)4-8(11)13-9/h7H,2-5H2,1H3/t7-,9+/m0/s1
InChIKeyCUYFFSWJMFJFNR-IONNQARKSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one with MolForge

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Related Compounds

6a-Ethyl-2,5-dioxohexahydrofuro[2,3-b]furan
CID 546194
1-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]propan-2-one
CID 89603119
1-[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]propan-2-one
CID 142033867
Bis(2,5-dioxooxolan-3-yl)methyl methyl carbonate
CID 170364795
(3S,3aR,6aR)-3-(hydroxymethyl)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
CID 11557561
(2R,3aS,6aR)-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 101378286
methyl (3S,3aS,6aS)-5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-carboxylate
CID 101567038
6a-propyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 101677678
diethyl (4R,9R)-1,6-dioxaspiro[4.4]nonane-4,9-dicarboxylate
CID 177495565
diethyl (4S,9S)-1,6-dioxaspiro[4.4]nonane-4,9-dicarboxylate
CID 177543949
diethyl (4R,9S)-1,6-dioxaspiro[4.4]nonane-4,9-dicarboxylate
CID 177628585

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
The IUPAC name of (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one (CID 102496597) is (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one.
What is the SMILES notation for (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
The canonical SMILES for (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one is CC(=O)C[C@]12OCC[C@H]1CC(=O)O2.
What is the InChIKey of (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
The InChIKey is CUYFFSWJMFJFNR-IONNQARKSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)5-9-7(2-3-12-9)4-8(11)13-9/h7H,2-5H2,1H3/t7-,9+/m0/s1.
What are the key properties of (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one?
(3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one is sourced from PubChem (CID 102496597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).