diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate

C16H18O6 — CID 7189073

IUPACdiethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@@H]1Cc2ccccc2C1=O
InChIInChI=1S/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyOTQQSTUGEMBGOU-GFCCVEGCSA-N
MW306.31 g/mol
LogP0.90
Rot. Bonds5

About diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate

diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate (PubChem CID 7189073) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate
PubChem CID7189073
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namediethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)[C@@H]1Cc2ccccc2C1=O
InChIInChI=1S/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyOTQQSTUGEMBGOU-GFCCVEGCSA-N
XLogP0.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-hydroxy-2-[(2R)-3-oxo-1,2-dihydroinden-2-yl]propanedioate
CID 7189074
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
2,3-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70423152
ethyl 1-amino-3-methyl-3,4-dihydronaphthalene-2-carboxylate
CID 10911403
ethyl 5-(3-oxo-1,2-dihydroinden-2-yl)-1H-imidazole-2-carboxylate
CID 140984035
3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 69412838
ethyl 2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 79307919
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
CID 102511368
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate (CID 7189073) is diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate is CCOC(=O)C(O)(C(=O)OCC)[C@@H]1Cc2ccccc2C1=O.
What is the InChIKey of diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate?
The InChIKey is OTQQSTUGEMBGOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3/t12-/m1/s1.
What are the key properties of diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate?
diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate has a molecular weight of 306.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-[(2S)-3-oxo-1,2-dihydroinden-2-yl]propanedioate is sourced from PubChem (CID 7189073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).