[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate

C10H12O4 — CID 11264051

IUPAC[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C10H12O4/c1-6(11)13-5-7-2-3-9-8(7)4-10(12)14-9/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m1/s1
InChIKeyZFODYSVKDVEBML-HRDYMLBCSA-N
MW196.20 g/mol
LogP0.67
Rot. Bonds2

About [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate

[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate (PubChem CID 11264051) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate
PubChem CID11264051
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C10H12O4/c1-6(11)13-5-7-2-3-9-8(7)4-10(12)14-9/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m1/s1
InChIKeyZFODYSVKDVEBML-HRDYMLBCSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate with MolForge

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Related Compounds

(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 24812687
(3S,3aS,6aS)-3-Methyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 85203902
(3S,3aS,6aS)-3-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 10606802
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl (3R,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102187502
Methyl (3as,4s,6ar)-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]furan-4-carboxylate
CID 129750189
Methyl 3,3a,4,6a-tetrahydro-1h-cyclopenta[c]furan-4-carboxylate
CID 129750530
[(3As,4s,6ar)-1-oxo-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]furan-4-yl]methyl formate
CID 129750537
[(3As,4s,6ar)-1-oxo-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]furan-4-yl]methyl acetate
CID 129750909
(3aS,6aS)-3a-isopropyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 169408911
(3As,4s,6ar)-4-(methoxymethoxy)-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]furan-1-one
CID 172645650
(3As,4s,6ar)-2-oxo-3,3a,4,6a-tetrahydro-2h-cyclopenta[b]furan-4-yl acetate
CID 172965078

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate?
The IUPAC name of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate (CID 11264051) is [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate?
The InChIKey is ZFODYSVKDVEBML-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(11)13-5-7-2-3-9-8(7)4-10(12)14-9/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate?
[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate has a molecular weight of 196.20 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]methyl acetate is sourced from PubChem (CID 11264051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).