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

C17H16O6 — CID 762412

IUPACethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(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/t16-/m0/s1
InChIKeyADUJFQIHXMFIBW-INIZCTEOSA-N
MW316.31 g/mol
LogP1.10
Rot. Bonds3

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

ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate (PubChem CID 762412) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
PubChem CID762412
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Nameethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(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/t16-/m0/s1
InChIKeyADUJFQIHXMFIBW-INIZCTEOSA-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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Related Compounds

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CID 122404130
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CID 10804320
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CID 10900315
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CID 10617904
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CID 102240826
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 1-[2-(2-chlorophenyl)-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 23631347
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate (CID 762412) is ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@]1(C2(O)C(=O)c3ccccc3C2=O)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is ADUJFQIHXMFIBW-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-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 (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 762412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).