diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate

C19H24O7 — CID 101471939

IUPACdiethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)CCc2cc(OC)cc(OC)c21
InChIInChI=1S/C19H24O7/c1-5-25-18(21)17(19(22)26-6-2)16-13(20)8-7-11-9-12(23-3)10-14(24-4)15(11)16/h9-10,16-17H,5-8H2,1-4H3/t16-/m1/s1
InChIKeyXMJWQNCZVOUKKS-MRXNPFEDSA-N
MW364.39 g/mol
LogP2.05
Rot. Bonds7

About diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate

diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate (PubChem CID 101471939) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate
PubChem CID101471939
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Namediethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)CCc2cc(OC)cc(OC)c21
InChIInChI=1S/C19H24O7/c1-5-25-18(21)17(19(22)26-6-2)16-13(20)8-7-11-9-12(23-3)10-14(24-4)15(11)16/h9-10,16-17H,5-8H2,1-4H3/t16-/m1/s1
InChIKeyXMJWQNCZVOUKKS-MRXNPFEDSA-N
XLogP2.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate (CID 101471939) is diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)CCc2cc(OC)cc(OC)c21.
What is the InChIKey of diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate?
The InChIKey is XMJWQNCZVOUKKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24O7/c1-5-25-18(21)17(19(22)26-6-2)16-13(20)8-7-11-9-12(23-3)10-14(24-4)15(11)16/h9-10,16-17H,5-8H2,1-4H3/t16-/m1/s1.
What are the key properties of diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate?
diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate has a molecular weight of 364.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate is sourced from PubChem (CID 101471939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).