methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate

C14H18O6 — CID 11543732

IUPACmethyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1C(=O)O[C@H]2C=CC[C@@]12CCCOC(C)=O
InChIInChI=1S/C14H18O6/c1-9(15)19-8-4-7-14-6-3-5-10(14)20-13(17)11(14)12(16)18-2/h3,5,10-11H,4,6-8H2,1-2H3/t10-,11?,14-/m0/s1
InChIKeyUTOYJQZCRAHQFN-PEMBBPQUSA-N
MW282.29 g/mol
LogP0.99
Rot. Bonds5

About methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate

methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate (PubChem CID 11543732) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate
PubChem CID11543732
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1C(=O)O[C@H]2C=CC[C@@]12CCCOC(C)=O
InChIInChI=1S/C14H18O6/c1-9(15)19-8-4-7-14-6-3-5-10(14)20-13(17)11(14)12(16)18-2/h3,5,10-11H,4,6-8H2,1-2H3/t10-,11?,14-/m0/s1
InChIKeyUTOYJQZCRAHQFN-PEMBBPQUSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate (CID 11543732) is methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate is COC(=O)C1C(=O)O[C@H]2C=CC[C@@]12CCCOC(C)=O.
What is the InChIKey of methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate?
The InChIKey is UTOYJQZCRAHQFN-PEMBBPQUSA-N. The full InChI is InChI=1S/C14H18O6/c1-9(15)19-8-4-7-14-6-3-5-10(14)20-13(17)11(14)12(16)18-2/h3,5,10-11H,4,6-8H2,1-2H3/t10-,11?,14-/m0/s1.
What are the key properties of methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate?
methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-3a-(3-acetyloxypropyl)-2-oxo-4,6a-dihydro-3H-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 11543732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).