ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate

C14H18O5 — CID 158765593

IUPACethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESCCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2CC[C@]13O
InChIInChI=1S/C14H18O5/c1-2-18-11(15)10-12(16)19-14-7-4-3-5-9(14)6-8-13(10,14)17/h3-4,9-10,17H,2,5-8H2,1H3/t9-,10?,13+,14-/m1/s1
InChIKeyIPFICRBWHUMYPH-CICGMFIASA-N
MW266.29 g/mol
LogP0.95
Rot. Bonds2

About ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate

ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (PubChem CID 158765593) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
PubChem CID158765593
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESCCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2CC[C@]13O
InChIInChI=1S/C14H18O5/c1-2-18-11(15)10-12(16)19-14-7-4-3-5-9(14)6-8-13(10,14)17/h3-4,9-10,17H,2,5-8H2,1H3/t9-,10?,13+,14-/m1/s1
InChIKeyIPFICRBWHUMYPH-CICGMFIASA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The IUPAC name of ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (CID 158765593) is ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The canonical SMILES for ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is CCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2CC[C@]13O.
What is the InChIKey of ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The InChIKey is IPFICRBWHUMYPH-CICGMFIASA-N. The full InChI is InChI=1S/C14H18O5/c1-2-18-11(15)10-12(16)19-14-7-4-3-5-9(14)6-8-13(10,14)17/h3-4,9-10,17H,2,5-8H2,1H3/t9-,10?,13+,14-/m1/s1.
What are the key properties of ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5aS,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is sourced from PubChem (CID 158765593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).