ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C17H15BrO8 — CID 3275410

IUPACethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2(Br)C3C(=O)OC(=O)C3C1(C)C1C(=O)OC(=O)C12
InChIInChI=1S/C17H15BrO8/c1-4-24-11(19)6-5(2)17(18)9-7(12(20)25-14(9)22)16(6,3)8-10(17)15(23)26-13(8)21/h7-10H,4H2,1-3H3
InChIKeyQFHRXGLGTTYDSP-UHFFFAOYSA-N
MW427.20 g/mol
LogP0.66
Rot. Bonds2

About ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 3275410) has the molecular formula C17H15BrO8 and a molecular weight of 427.20 g/mol. Its IUPAC name is ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID3275410
Molecular FormulaC17H15BrO8
Molecular Weight427.20 g/mol
Exact Mass426.00
IUPAC Nameethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2(Br)C3C(=O)OC(=O)C3C1(C)C1C(=O)OC(=O)C12
InChIInChI=1S/C17H15BrO8/c1-4-24-11(19)6-5(2)17(18)9-7(12(20)25-14(9)22)16(6,3)8-10(17)15(23)26-13(8)21/h7-10H,4H2,1-3H3
InChIKeyQFHRXGLGTTYDSP-UHFFFAOYSA-N
XLogP0.66
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The IUPAC name of ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 3275410) is ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The canonical SMILES for ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2(Br)C3C(=O)OC(=O)C3C1(C)C1C(=O)OC(=O)C12.
What is the InChIKey of ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is QFHRXGLGTTYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO8/c1-4-24-11(19)6-5(2)17(18)9-7(12(20)25-14(9)22)16(6,3)8-10(17)15(23)26-13(8)21/h7-10H,4H2,1-3H3.
What are the key properties of ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 427.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 3275410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).