methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate

C17H19ClO8 — CID 10620214

IUPACmethyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate
SMILESCOC(=O)CC1(C)C=C(CC2=C(Cl)C(C)(CC(=O)OC)OC2=O)C(=O)O1
InChIInChI=1S/C17H19ClO8/c1-16(7-11(19)23-3)6-9(14(21)25-16)5-10-13(18)17(2,26-15(10)22)8-12(20)24-4/h6H,5,7-8H2,1-4H3
InChIKeyMATWHGWUAZPXDR-UHFFFAOYSA-N
MW386.78 g/mol
LogP1.55
Rot. Bonds6

About methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate

methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate (PubChem CID 10620214) has the molecular formula C17H19ClO8 and a molecular weight of 386.78 g/mol. Its IUPAC name is methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate
PubChem CID10620214
Molecular FormulaC17H19ClO8
Molecular Weight386.78 g/mol
Exact Mass386.08
IUPAC Namemethyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate
SMILESCOC(=O)CC1(C)C=C(CC2=C(Cl)C(C)(CC(=O)OC)OC2=O)C(=O)O1
InChIInChI=1S/C17H19ClO8/c1-16(7-11(19)23-3)6-9(14(21)25-16)5-10-13(18)17(2,26-15(10)22)8-12(20)24-4/h6H,5,7-8H2,1-4H3
InChIKeyMATWHGWUAZPXDR-UHFFFAOYSA-N
XLogP1.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-Furanacetic acid, 4-((5-(carboxymethyl)-2,5-dihydro-5-methyl-2-oxo-3-furanyl)methyl)-3-chloro-2,5-dihydro-2-methyl-5-oxo-
CID 10808366
Methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate
CID 10807898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate?
The IUPAC name of methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate (CID 10620214) is methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate is COC(=O)CC1(C)C=C(CC2=C(Cl)C(C)(CC(=O)OC)OC2=O)C(=O)O1.
What is the InChIKey of methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate?
The InChIKey is MATWHGWUAZPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO8/c1-16(7-11(19)23-3)6-9(14(21)25-16)5-10-13(18)17(2,26-15(10)22)8-12(20)24-4/h6H,5,7-8H2,1-4H3.
What are the key properties of methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate?
methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate has a molecular weight of 386.78 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-chloro-5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate is sourced from PubChem (CID 10620214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).