tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate

C16H20O6 — CID 102200078

IUPACtert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12O[C@@](C)(CCC1=O)C[C@]21C=CC(=O)O1
InChIInChI=1S/C16H20O6/c1-13(2,3)21-12(19)16-10(17)5-7-14(4,22-16)9-15(16)8-6-11(18)20-15/h6,8H,5,7,9H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyUTVGDMTZJWWXAV-XHSDSOJGSA-N
MW308.33 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate

tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate (PubChem CID 102200078) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
PubChem CID102200078
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12O[C@@](C)(CCC1=O)C[C@]21C=CC(=O)O1
InChIInChI=1S/C16H20O6/c1-13(2,3)21-12(19)16-10(17)5-7-14(4,22-16)9-15(16)8-6-11(18)20-15/h6,8H,5,7,9H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyUTVGDMTZJWWXAV-XHSDSOJGSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.46
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,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The IUPAC name of tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate (CID 102200078) is tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate is CC(C)(C)OC(=O)[C@@]12O[C@@](C)(CCC1=O)C[C@]21C=CC(=O)O1.
What is the InChIKey of tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The InChIKey is UTVGDMTZJWWXAV-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H20O6/c1-13(2,3)21-12(19)16-10(17)5-7-14(4,22-16)9-15(16)8-6-11(18)20-15/h6,8H,5,7,9H2,1-4H3/t14-,15+,16-/m0/s1.
What are the key properties of tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
tert-butyl (1S,5S,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.46, 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,7S)-5-methyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate is sourced from PubChem (CID 102200078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).