tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate

C18H22O6 — CID 102200072

IUPACtert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@@]3(CCC[C@@H]3[C@@]13C=CC(=O)O3)CCC2=O
InChIInChI=1S/C18H22O6/c1-15(2,3)23-14(21)18-12(19)6-9-16(24-18)8-4-5-11(16)17(18)10-7-13(20)22-17/h7,10-11H,4-6,8-9H2,1-3H3/t11-,16-,17-,18-/m0/s1
InChIKeyFFMGUTOXCSWMCF-VMCJVTOISA-N
MW334.37 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate

tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate (PubChem CID 102200072) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
PubChem CID102200072
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nametert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@@]3(CCC[C@@H]3[C@@]13C=CC(=O)O3)CCC2=O
InChIInChI=1S/C18H22O6/c1-15(2,3)23-14(21)18-12(19)6-9-16(24-18)8-4-5-11(16)17(18)10-7-13(20)22-17/h7,10-11H,4-6,8-9H2,1-3H3/t11-,16-,17-,18-/m0/s1
InChIKeyFFMGUTOXCSWMCF-VMCJVTOISA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The IUPAC name of tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate (CID 102200072) is tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate is CC(C)(C)OC(=O)[C@]12O[C@@]3(CCC[C@@H]3[C@@]13C=CC(=O)O3)CCC2=O.
What is the InChIKey of tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
The InChIKey is FFMGUTOXCSWMCF-VMCJVTOISA-N. The full InChI is InChI=1S/C18H22O6/c1-15(2,3)23-14(21)18-12(19)6-9-16(24-18)8-4-5-11(16)17(18)10-7-13(20)22-17/h7,10-11H,4-6,8-9H2,1-3H3/t11-,16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate?
tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S,6S,7S)-5',8-dioxospiro[11-oxatricyclo[5.3.1.01,5]undecane-6,2'-furan]-7-carboxylate is sourced from PubChem (CID 102200072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).