ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate

C15H20O5 — CID 159814930

IUPACethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C15H20O5/c1-2-19-12(16)7-10-8-14(18)9-13(17)20-15(14)6-4-3-5-11(10)15/h3-4,10-11,18H,2,5-9H2,1H3/t10-,11-,14+,15-/m1/s1
InChIKeyNLMPPRZNSXCENF-HKCMKHECSA-N
MW280.32 g/mol
LogP1.34
Rot. Bonds3

About ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate

ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate (PubChem CID 159814930) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate
PubChem CID159814930
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Nameethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C15H20O5/c1-2-19-12(16)7-10-8-14(18)9-13(17)20-15(14)6-4-3-5-11(10)15/h3-4,10-11,18H,2,5-9H2,1H3/t10-,11-,14+,15-/m1/s1
InChIKeyNLMPPRZNSXCENF-HKCMKHECSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate (CID 159814930) is ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate is CCOC(=O)C[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate?
The InChIKey is NLMPPRZNSXCENF-HKCMKHECSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-19-12(16)7-10-8-14(18)9-13(17)20-15(14)6-4-3-5-11(10)15/h3-4,10-11,18H,2,5-9H2,1H3/t10-,11-,14+,15-/m1/s1.
What are the key properties of ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate?
ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate has a molecular weight of 280.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,5S,5aR,9aR)-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]acetate is sourced from PubChem (CID 159814930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).