methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate

C17H20O6 — CID 170361134

IUPACmethyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
SMILESCOC(=O)CC1COc2ccccc2C1C(C(C)=O)C(=O)OC
InChIInChI=1S/C17H20O6/c1-10(18)15(17(20)22-3)16-11(8-14(19)21-2)9-23-13-7-5-4-6-12(13)16/h4-7,11,15-16H,8-9H2,1-3H3
InChIKeyCCBBJMDIPKZEBK-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.72
Rot. Bonds5

About methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate

methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate (PubChem CID 170361134) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
PubChem CID170361134
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namemethyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
SMILESCOC(=O)CC1COc2ccccc2C1C(C(C)=O)C(=O)OC
InChIInChI=1S/C17H20O6/c1-10(18)15(17(20)22-3)16-11(8-14(19)21-2)9-23-13-7-5-4-6-12(13)16/h4-7,11,15-16H,8-9H2,1-3H3
InChIKeyCCBBJMDIPKZEBK-UHFFFAOYSA-N
XLogP1.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.72
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 methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate (CID 170361134) is methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate is COC(=O)CC1COc2ccccc2C1C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
The InChIKey is CCBBJMDIPKZEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-10(18)15(17(20)22-3)16-11(8-14(19)21-2)9-23-13-7-5-4-6-12(13)16/h4-7,11,15-16H,8-9H2,1-3H3.
What are the key properties of methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate has a molecular weight of 320.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate is sourced from PubChem (CID 170361134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).