tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate

C17H22O6 — CID 102200080

IUPACtert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
SMILESCC1=CC(=O)O[C@@]12C[C@]1(C)CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C17H22O6/c1-10-8-12(19)21-16(10)9-15(5)7-6-11(18)17(16,23-15)13(20)22-14(2,3)4/h8H,6-7,9H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyBJROWSAMDLPXAZ-ULQDDVLXSA-N
MW322.36 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate

tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate (PubChem CID 102200080) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
PubChem CID102200080
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
SMILESCC1=CC(=O)O[C@@]12C[C@]1(C)CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O1
InChIInChI=1S/C17H22O6/c1-10-8-12(19)21-16(10)9-15(5)7-6-11(18)17(16,23-15)13(20)22-14(2,3)4/h8H,6-7,9H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyBJROWSAMDLPXAZ-ULQDDVLXSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
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,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The IUPAC name of tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate (CID 102200080) is tert-butyl (1S,5S,7S)-3',5-dimethyl-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)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate is CC1=CC(=O)O[C@@]12C[C@]1(C)CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The InChIKey is BJROWSAMDLPXAZ-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H22O6/c1-10-8-12(19)21-16(10)9-15(5)7-6-11(18)17(16,23-15)13(20)22-14(2,3)4/h8H,6-7,9H2,1-5H3/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
tert-butyl (1S,5S,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate has a molecular weight of 322.36 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,7S)-3',5-dimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate is sourced from PubChem (CID 102200080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).