(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C11H16O4 — CID 24812687

IUPAC(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCOC(OC)[C@H]1C(C)=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C11H16O4/c1-6-4-8-7(5-9(12)15-8)10(6)11(13-2)14-3/h4,7-8,10-11H,5H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyFCAGLOPZNQMGSL-MRTMQBJTSA-N
MW212.24 g/mol
LogP1.11
Rot. Bonds3

About (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 24812687) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID24812687
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCOC(OC)[C@H]1C(C)=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C11H16O4/c1-6-4-8-7(5-9(12)15-8)10(6)11(13-2)14-3/h4,7-8,10-11H,5H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyFCAGLOPZNQMGSL-MRTMQBJTSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (3aS,6aS)-3-oxo-1,3a,4,6a-tetrahydrocyclopenta[c]furan-6-carboxylate
CID 639166
(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
CID 53381683
diethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
CID 102381405
dimethyl (3aS,6R,6aR)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4,6-dicarboxylate
CID 134993917
Methyl 1-oxo-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-4-carboxylate
CID 580011
[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 11264051
[(3R,5R,6aS)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 11322052
methyl (1R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
CID 11206560
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
CID 59131292
methyl (7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
CID 59396799
[(5R)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 60096048
1-Butoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 69022350

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 24812687) is (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is COC(OC)[C@H]1C(C)=C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is FCAGLOPZNQMGSL-MRTMQBJTSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-8-7(5-9(12)15-8)10(6)11(13-2)14-3/h4,7-8,10-11H,5H2,1-3H3/t7-,8-,10+/m1/s1.
What are the key properties of (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 24812687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).