diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate

C17H24O6 — CID 23659480

IUPACdiethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@]23CCCC[C@@]2(C(=O)OCC)CC[C@H]13
InChIInChI=1S/C17H24O6/c1-3-21-13(18)12-11-7-10-16(15(20)22-4-2)8-5-6-9-17(11,16)23-14(12)19/h11-12H,3-10H2,1-2H3/t11-,12+,16+,17+/m1/s1
InChIKeyCIQRMBZPQNFPGI-YIFBXAAPSA-N
MW324.37 g/mol
LogP1.99
Rot. Bonds4

About diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate

diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate (PubChem CID 23659480) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate
PubChem CID23659480
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@]23CCCC[C@@]2(C(=O)OCC)CC[C@H]13
InChIInChI=1S/C17H24O6/c1-3-21-13(18)12-11-7-10-16(15(20)22-4-2)8-5-6-9-17(11,16)23-14(12)19/h11-12H,3-10H2,1-2H3/t11-,12+,16+,17+/m1/s1
InChIKeyCIQRMBZPQNFPGI-YIFBXAAPSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate?
The IUPAC name of diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate (CID 23659480) is diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate.
What is the SMILES notation for diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate?
The canonical SMILES for diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate is CCOC(=O)[C@H]1C(=O)O[C@]23CCCC[C@@]2(C(=O)OCC)CC[C@H]13.
What is the InChIKey of diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate?
The InChIKey is CIQRMBZPQNFPGI-YIFBXAAPSA-N. The full InChI is InChI=1S/C17H24O6/c1-3-21-13(18)12-11-7-10-16(15(20)22-4-2)8-5-6-9-17(11,16)23-14(12)19/h11-12H,3-10H2,1-2H3/t11-,12+,16+,17+/m1/s1.
What are the key properties of diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate?
diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,3aR,5aR,9aS)-2-oxo-3,3a,4,5,6,7,8,9-octahydroindeno[7a,1-b]furan-3,5a-dicarboxylate is sourced from PubChem (CID 23659480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).