methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate

C8H10O4 — CID 23064811

IUPACmethyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
SMILESCOC(=O)OC1CC2C=CC1O2
InChIInChI=1S/C8H10O4/c1-10-8(9)12-7-4-5-2-3-6(7)11-5/h2-3,5-7H,4H2,1H3
InChIKeyFBTJULLHKCDAKZ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.87
Rot. Bonds1

About methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate

methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate (PubChem CID 23064811) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate.

Molecular Properties

Compound Namemethyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
PubChem CID23064811
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
SMILESCOC(=O)OC1CC2C=CC1O2
InChIInChI=1S/C8H10O4/c1-10-8(9)12-7-4-5-2-3-6(7)11-5/h2-3,5-7H,4H2,1H3
InChIKeyFBTJULLHKCDAKZ-UHFFFAOYSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
The IUPAC name of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate (CID 23064811) is methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate.
What is the SMILES notation for methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
The canonical SMILES for methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate is COC(=O)OC1CC2C=CC1O2.
What is the InChIKey of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
The InChIKey is FBTJULLHKCDAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-10-8(9)12-7-4-5-2-3-6(7)11-5/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate?
methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate has a molecular weight of 170.16 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate is sourced from PubChem (CID 23064811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).