methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate

C18H22O6 — CID 170361168

IUPACmethyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
SMILESCOC(=O)CC1COc2cc(C)ccc2C1C(C(C)=O)C(=O)OC
InChIInChI=1S/C18H22O6/c1-10-5-6-13-14(7-10)24-9-12(8-15(20)22-3)17(13)16(11(2)19)18(21)23-4/h5-7,12,16-17H,8-9H2,1-4H3
InChIKeyYAMUPQHQHJAHLC-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate

methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate (PubChem CID 170361168) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
PubChem CID170361168
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namemethyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
SMILESCOC(=O)CC1COc2cc(C)ccc2C1C(C(C)=O)C(=O)OC
InChIInChI=1S/C18H22O6/c1-10-5-6-13-14(7-10)24-9-12(8-15(20)22-3)17(13)16(11(2)19)18(21)23-4/h5-7,12,16-17H,8-9H2,1-4H3
InChIKeyYAMUPQHQHJAHLC-UHFFFAOYSA-N
XLogP2.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.03
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)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate (CID 170361168) is methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate is COC(=O)CC1COc2cc(C)ccc2C1C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
The InChIKey is YAMUPQHQHJAHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-10-5-6-13-14(7-10)24-9-12(8-15(20)22-3)17(13)16(11(2)19)18(21)23-4/h5-7,12,16-17H,8-9H2,1-4H3.
What are the key properties of methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate?
methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate has a molecular weight of 334.37 g/mol, XLogP of 2.03, 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)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate is sourced from PubChem (CID 170361168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).