diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate

C17H20O5 — CID 11623641

IUPACdiethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1c2ccccc2C[C@H]1C=O
InChIInChI=1S/C17H20O5/c1-3-21-16(19)15(17(20)22-4-2)14-12(10-18)9-11-7-5-6-8-13(11)14/h5-8,10,12,14-15H,3-4,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyGSRFIPIXROCETC-JSGCOSHPSA-N
MW304.34 g/mol
LogP1.88
Rot. Bonds6

About diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate

diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate (PubChem CID 11623641) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate
PubChem CID11623641
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namediethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1c2ccccc2C[C@H]1C=O
InChIInChI=1S/C17H20O5/c1-3-21-16(19)15(17(20)22-4-2)14-12(10-18)9-11-7-5-6-8-13(11)14/h5-8,10,12,14-15H,3-4,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyGSRFIPIXROCETC-JSGCOSHPSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate (CID 11623641) is diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1c2ccccc2C[C@H]1C=O.
What is the InChIKey of diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate?
The InChIKey is GSRFIPIXROCETC-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-21-16(19)15(17(20)22-4-2)14-12(10-18)9-11-7-5-6-8-13(11)14/h5-8,10,12,14-15H,3-4,9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate?
diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate has a molecular weight of 304.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate is sourced from PubChem (CID 11623641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).