ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate

C17H16O6 — CID 2828333

IUPACethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2(O)C(=O)c3ccccc3C2=O)CCCC1=O
InChIInChI=1S/C17H16O6/c1-2-23-15(21)16(9-5-8-12(16)18)17(22)13(19)10-6-3-4-7-11(10)14(17)20/h3-4,6-7,22H,2,5,8-9H2,1H3
InChIKeyADUJFQIHXMFIBW-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.10
Rot. Bonds3

About ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate (PubChem CID 2828333) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
PubChem CID2828333
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Nameethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C2(O)C(=O)c3ccccc3C2=O)CCCC1=O
InChIInChI=1S/C17H16O6/c1-2-23-15(21)16(9-5-8-12(16)18)17(22)13(19)10-6-3-4-7-11(10)14(17)20/h3-4,6-7,22H,2,5,8-9H2,1H3
InChIKeyADUJFQIHXMFIBW-UHFFFAOYSA-N
XLogP1.10
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate (CID 2828333) is ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C2(O)C(=O)c3ccccc3C2=O)CCCC1=O.
What is the InChIKey of ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is ADUJFQIHXMFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-2-23-15(21)16(9-5-8-12(16)18)17(22)13(19)10-6-3-4-7-11(10)14(17)20/h3-4,6-7,22H,2,5,8-9H2,1H3.
What are the key properties of ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 2828333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).