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

C17H20O8 — CID 10807898

IUPACmethyl 2-[4-[[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=CC(C)(CC(=O)OC)OC2=O)C(=O)O1
InChIInChI=1S/C17H20O8/c1-16(8-12(18)22-3)6-10(14(20)24-16)5-11-7-17(2,25-15(11)21)9-13(19)23-4/h6-7H,5,8-9H2,1-4H3
InChIKeyBUMVQTAZIGIMDT-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.99
Rot. Bonds6

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

methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate (PubChem CID 10807898) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 2-[4-[[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-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate
PubChem CID10807898
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Namemethyl 2-[4-[[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=CC(C)(CC(=O)OC)OC2=O)C(=O)O1
InChIInChI=1S/C17H20O8/c1-16(8-12(18)22-3)6-10(14(20)24-16)5-11-7-17(2,25-15(11)21)9-13(19)23-4/h6-7H,5,8-9H2,1-4H3
InChIKeyBUMVQTAZIGIMDT-UHFFFAOYSA-N
XLogP0.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.99
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-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 90674385
Dimethyl 5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304410
3,6-Epoxycyclohexa-1,4-diene-1,2,4,5-tetracarboxylic acid, tetraethyl ester
CID 587480
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
propyl 2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-3-carboxylate
CID 58338955
methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-3-carboxylate
CID 67183145
[2-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 88564534
6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate
CID 90924447
Tert-butyl 2-(pentanoyloxymethyl)hex-2-enoate
CID 140030727
Methyl 3,5-di(cyclopenten-1-yloxy)-2-methylidenepentanoate
CID 141511496
Trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5-tricarboxylate
CID 176208329
trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate
CID 10515345

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[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-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate (CID 10807898) is methyl 2-[4-[[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-[[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-[[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=CC(C)(CC(=O)OC)OC2=O)C(=O)O1.
What is the InChIKey of methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate?
The InChIKey is BUMVQTAZIGIMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-16(8-12(18)22-3)6-10(14(20)24-16)5-11-7-17(2,25-15(11)21)9-13(19)23-4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate?
methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate has a molecular weight of 352.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate is sourced from PubChem (CID 10807898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).