ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate

C16H22O7 — CID 154021666

IUPACditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate
SMILESCC(C)(C)OOC(=O)C1=CC=CC2(C(=O)OOC(C)(C)C)OC12
InChIInChI=1S/C16H22O7/c1-14(2,3)22-20-12(17)10-8-7-9-16(11(10)19-16)13(18)21-23-15(4,5)6/h7-9,11H,1-6H3
InChIKeyUCGRYIMLHFEJHF-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.17
Rot. Bonds4

About ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate

ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate (PubChem CID 154021666) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate.

Molecular Properties

Compound Nameditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate
PubChem CID154021666
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Nameditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate
SMILESCC(C)(C)OOC(=O)C1=CC=CC2(C(=O)OOC(C)(C)C)OC12
InChIInChI=1S/C16H22O7/c1-14(2,3)22-20-12(17)10-8-7-9-16(11(10)19-16)13(18)21-23-15(4,5)6/h7-9,11H,1-6H3
InChIKeyUCGRYIMLHFEJHF-UHFFFAOYSA-N
XLogP2.17
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
CID 10689050
Ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate
CID 141190409
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
CID 141208233
Dimethyl 1-acetyloxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 146264207
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,4,5-tricarboxylic acid
CID 153777222
3-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
CID 169087655
Hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
CID 174393695
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol
CID 174688891
Cyclohexa-2,5-diene-1,4-dione;1,2-dimethoxy-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175284754
2-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
CID 174393696

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate?
The IUPAC name of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate (CID 154021666) is ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate.
What is the SMILES notation for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate?
The canonical SMILES for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate is CC(C)(C)OOC(=O)C1=CC=CC2(C(=O)OOC(C)(C)C)OC12.
What is the InChIKey of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate?
The InChIKey is UCGRYIMLHFEJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-14(2,3)22-20-12(17)10-8-7-9-16(11(10)19-16)13(18)21-23-15(4,5)6/h7-9,11H,1-6H3.
What are the key properties of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate?
ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate has a molecular weight of 326.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboperoxoate is sourced from PubChem (CID 154021666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).