methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

C13H12O5 — CID 129013187

IUPACmethyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
SMILESCOC(=O)c1c2c3oc1c(C(C)(C)C)c3OC2=O
InChIInChI=1S/C13H12O5/c1-13(2,3)7-8-5(11(14)16-4)6-9(17-8)10(7)18-12(6)15/h1-4H3
InChIKeyVUKVZBNZGKGSJT-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.49
Rot. Bonds1

About methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate

methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (PubChem CID 129013187) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
PubChem CID129013187
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namemethyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate
SMILESCOC(=O)c1c2c3oc1c(C(C)(C)C)c3OC2=O
InChIInChI=1S/C13H12O5/c1-13(2,3)7-8-5(11(14)16-4)6-9(17-8)10(7)18-12(6)15/h1-4H3
InChIKeyVUKVZBNZGKGSJT-UHFFFAOYSA-N
XLogP2.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The IUPAC name of methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate (CID 129013187) is methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is COC(=O)c1c2c3oc1c(C(C)(C)C)c3OC2=O.
What is the InChIKey of methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
The InChIKey is VUKVZBNZGKGSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-13(2,3)7-8-5(11(14)16-4)6-9(17-8)10(7)18-12(6)15/h1-4H3.
What are the key properties of methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate?
methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carboxylate is sourced from PubChem (CID 129013187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).