diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate

C19H24O6 — CID 86332149

IUPACdiethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C19H24O6/c1-5-24-17(21)19(3,18(22)25-6-2)15-10-7-12-11-13(23-4)8-9-14(12)16(15)20/h8-9,11,15H,5-7,10H2,1-4H3/t15-/m1/s1
InChIKeyJEBMTTOXCCYUTJ-OAHLLOKOSA-N
MW348.40 g/mol
LogP2.57
Rot. Bonds6

About diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate

diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate (PubChem CID 86332149) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
PubChem CID86332149
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namediethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCc2cc(OC)ccc2C1=O
InChIInChI=1S/C19H24O6/c1-5-24-17(21)19(3,18(22)25-6-2)15-10-7-12-11-13(23-4)8-9-14(12)16(15)20/h8-9,11,15H,5-7,10H2,1-4H3/t15-/m1/s1
InChIKeyJEBMTTOXCCYUTJ-OAHLLOKOSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate (CID 86332149) is diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCc2cc(OC)ccc2C1=O.
What is the InChIKey of diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate?
The InChIKey is JEBMTTOXCCYUTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24O6/c1-5-24-17(21)19(3,18(22)25-6-2)15-10-7-12-11-13(23-4)8-9-14(12)16(15)20/h8-9,11,15H,5-7,10H2,1-4H3/t15-/m1/s1.
What are the key properties of diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate?
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate has a molecular weight of 348.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate is sourced from PubChem (CID 86332149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).