methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate

C14H20O8 — CID 146682709

IUPACmethyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate
SMILESCOC(=O)CC1COCCC(CC(=O)OC)C(=O)OC(=O)C1
InChIInChI=1S/C14H20O8/c1-19-11(15)5-9-6-13(17)22-14(18)10(3-4-21-8-9)7-12(16)20-2/h9-10H,3-8H2,1-2H3
InChIKeyMCPQSWSJBAOZSJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.23
Rot. Bonds4

About methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate

methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate (PubChem CID 146682709) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate
PubChem CID146682709
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Namemethyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate
SMILESCOC(=O)CC1COCCC(CC(=O)OC)C(=O)OC(=O)C1
InChIInChI=1S/C14H20O8/c1-19-11(15)5-9-6-13(17)22-14(18)10(3-4-21-8-9)7-12(16)20-2/h9-10H,3-8H2,1-2H3
InChIKeyMCPQSWSJBAOZSJ-UHFFFAOYSA-N
XLogP0.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate?
The IUPAC name of methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate (CID 146682709) is methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate is COC(=O)CC1COCCC(CC(=O)OC)C(=O)OC(=O)C1.
What is the InChIKey of methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate?
The InChIKey is MCPQSWSJBAOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8/c1-19-11(15)5-9-6-13(17)22-14(18)10(3-4-21-8-9)7-12(16)20-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate?
methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate has a molecular weight of 316.31 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate is sourced from PubChem (CID 146682709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).