methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate

C15H16O7 — CID 596712

IUPACmethyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3(C)CC1(C)C1C(=O)OC(=O)C1C23
InChIInChI=1S/C15H16O7/c1-14-4-15(2)7(5-9(14)13(19)21-10(5)16)6(11(17)22-15)8(14)12(18)20-3/h5-9H,4H2,1-3H3
InChIKeyBOZSBNPQCRNJET-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.06
Rot. Bonds1

About methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate

methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate (PubChem CID 596712) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate.

Molecular Properties

Compound Namemethyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate
PubChem CID596712
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Namemethyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate
SMILESCOC(=O)C1C2C(=O)OC3(C)CC1(C)C1C(=O)OC(=O)C1C23
InChIInChI=1S/C15H16O7/c1-14-4-15(2)7(5-9(14)13(19)21-10(5)16)6(11(17)22-15)8(14)12(18)20-3/h5-9H,4H2,1-3H3
InChIKeyBOZSBNPQCRNJET-UHFFFAOYSA-N
XLogP0.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate?
The IUPAC name of methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate (CID 596712) is methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate.
What is the SMILES notation for methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate?
The canonical SMILES for methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate is COC(=O)C1C2C(=O)OC3(C)CC1(C)C1C(=O)OC(=O)C1C23.
What is the InChIKey of methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate?
The InChIKey is BOZSBNPQCRNJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-14-4-15(2)7(5-9(14)13(19)21-10(5)16)6(11(17)22-15)8(14)12(18)20-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate?
methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,10-dimethyl-4,6,12-trioxo-5,11-dioxatetracyclo[6.4.1.02,10.03,7]tridecane-13-carboxylate is sourced from PubChem (CID 596712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).