ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate

C16H22O5 — CID 141013783

IUPACditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C12C=CC=CC1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C16H22O5/c1-13(2,3)19-11(17)15-9-7-8-10-16(15,21-15)12(18)20-14(4,5)6/h7-10H,1-6H3
InChIKeyHCIKHEHKACWPTP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.30
Rot. Bonds2

About ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate

ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate (PubChem CID 141013783) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
PubChem CID141013783
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C12C=CC=CC1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C16H22O5/c1-13(2,3)19-11(17)15-9-7-8-10-16(15,21-15)12(18)20-14(4,5)6/h7-10H,1-6H3
InChIKeyHCIKHEHKACWPTP-UHFFFAOYSA-N
XLogP2.30
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate?
The IUPAC name of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate (CID 141013783) is ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate?
The canonical SMILES for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate is CC(C)(C)OC(=O)C12C=CC=CC1(C(=O)OC(C)(C)C)O2.
What is the InChIKey of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate?
The InChIKey is HCIKHEHKACWPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-13(2,3)19-11(17)15-9-7-8-10-16(15,21-15)12(18)20-14(4,5)6/h7-10H,1-6H3.
What are the key properties of ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate?
ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate is sourced from PubChem (CID 141013783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).