dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate

C20H24O8 — CID 139628561

IUPACdimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c1OC(=O)CCCCCCCCC(=O)O2
InChIInChI=1S/C20H24O8/c1-25-19(23)13-11-12-14(20(24)26-2)18-17(13)27-15(21)9-7-5-3-4-6-8-10-16(22)28-18/h11-12H,3-10H2,1-2H3
InChIKeyIFEJUXXOJDCNOD-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.20
Rot. Bonds2

About dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate

dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate (PubChem CID 139628561) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate
PubChem CID139628561
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namedimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c1OC(=O)CCCCCCCCC(=O)O2
InChIInChI=1S/C20H24O8/c1-25-19(23)13-11-12-14(20(24)26-2)18-17(13)27-15(21)9-7-5-3-4-6-8-10-16(22)28-18/h11-12H,3-10H2,1-2H3
InChIKeyIFEJUXXOJDCNOD-UHFFFAOYSA-N
XLogP3.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate?
The IUPAC name of dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate (CID 139628561) is dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate.
What is the SMILES notation for dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate?
The canonical SMILES for dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c2c1OC(=O)CCCCCCCCC(=O)O2.
What is the InChIKey of dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate?
The InChIKey is IFEJUXXOJDCNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-25-19(23)13-11-12-14(20(24)26-2)18-17(13)27-15(21)9-7-5-3-4-6-8-10-16(22)28-18/h11-12H,3-10H2,1-2H3.
What are the key properties of dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate?
dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate has a molecular weight of 392.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,12-dioxo-2,13-dioxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15,18-dicarboxylate is sourced from PubChem (CID 139628561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).