tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate

C20H24O6S — CID 18989197

IUPACtert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate
SMILESCSc1c(C(=O)C(C(=O)OC(C)(C)C)C(=O)C2CC2)ccc2c1OCCO2
InChIInChI=1S/C20H24O6S/c1-20(2,3)26-19(23)14(15(21)11-5-6-11)16(22)12-7-8-13-17(18(12)27-4)25-10-9-24-13/h7-8,11,14H,5-6,9-10H2,1-4H3
InChIKeyNSGCYTHBBVSKNE-UHFFFAOYSA-N
MW392.47 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate

tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate (PubChem CID 18989197) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate
PubChem CID18989197
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Nametert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate
SMILESCSc1c(C(=O)C(C(=O)OC(C)(C)C)C(=O)C2CC2)ccc2c1OCCO2
InChIInChI=1S/C20H24O6S/c1-20(2,3)26-19(23)14(15(21)11-5-6-11)16(22)12-7-8-13-17(18(12)27-4)25-10-9-24-13/h7-8,11,14H,5-6,9-10H2,1-4H3
InChIKeyNSGCYTHBBVSKNE-UHFFFAOYSA-N
XLogP3.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.30
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 tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate (CID 18989197) is tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate is CSc1c(C(=O)C(C(=O)OC(C)(C)C)C(=O)C2CC2)ccc2c1OCCO2.
What is the InChIKey of tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate?
The InChIKey is NSGCYTHBBVSKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S/c1-20(2,3)26-19(23)14(15(21)11-5-6-11)16(22)12-7-8-13-17(18(12)27-4)25-10-9-24-13/h7-8,11,14H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate?
tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate has a molecular weight of 392.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate is sourced from PubChem (CID 18989197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).