ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate

C13H20O6 — CID 10967636

IUPACethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate
SMILESCCCC[C@@H]1OC(O)[C@@H]2C(C(=O)OCC)C(=O)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-3-5-6-7-10-8(12(15)18-7)9(13(16)19-10)11(14)17-4-2/h7-10,12,15H,3-6H2,1-2H3/t7-,8+,9?,10+,12?/m0/s1
InChIKeyHIJFYNQUIVWWBI-SSGOAMSISA-N
MW272.30 g/mol
LogP0.61
Rot. Bonds5

About ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate

ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate (PubChem CID 10967636) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate
PubChem CID10967636
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate
SMILESCCCC[C@@H]1OC(O)[C@@H]2C(C(=O)OCC)C(=O)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-3-5-6-7-10-8(12(15)18-7)9(13(16)19-10)11(14)17-4-2/h7-10,12,15H,3-6H2,1-2H3/t7-,8+,9?,10+,12?/m0/s1
InChIKeyHIJFYNQUIVWWBI-SSGOAMSISA-N
XLogP0.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate?
The IUPAC name of ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate (CID 10967636) is ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate?
The canonical SMILES for ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate is CCCC[C@@H]1OC(O)[C@@H]2C(C(=O)OCC)C(=O)O[C@@H]21.
What is the InChIKey of ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate?
The InChIKey is HIJFYNQUIVWWBI-SSGOAMSISA-N. The full InChI is InChI=1S/C13H20O6/c1-3-5-6-7-10-8(12(15)18-7)9(13(16)19-10)11(14)17-4-2/h7-10,12,15H,3-6H2,1-2H3/t7-,8+,9?,10+,12?/m0/s1.
What are the key properties of ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate?
ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,6aS)-6-butyl-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carboxylate is sourced from PubChem (CID 10967636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).