tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate

C18H24O6 — CID 102200081

IUPACtert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
SMILESCC1=C(C)[C@]2(C[C@]3(C)CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3)OC1=O
InChIInChI=1S/C18H24O6/c1-10-11(2)17(22-13(10)20)9-16(6)8-7-12(19)18(17,24-16)14(21)23-15(3,4)5/h7-9H2,1-6H3/t16-,17-,18-/m0/s1
InChIKeyKWVPJBNEDMOHNE-BZSNNMDCSA-N
MW336.38 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate

tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate (PubChem CID 102200081) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
PubChem CID102200081
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Nametert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate
SMILESCC1=C(C)[C@]2(C[C@]3(C)CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3)OC1=O
InChIInChI=1S/C18H24O6/c1-10-11(2)17(22-13(10)20)9-16(6)8-7-12(19)18(17,24-16)14(21)23-15(3,4)5/h7-9H2,1-6H3/t16-,17-,18-/m0/s1
InChIKeyKWVPJBNEDMOHNE-BZSNNMDCSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.24
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',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The IUPAC name of tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate (CID 102200081) is tert-butyl (1S,5S,7S)-3',4',5-trimethyl-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',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The canonical SMILES for tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate is CC1=C(C)[C@]2(C[C@]3(C)CCC(=O)[C@@]2(C(=O)OC(C)(C)C)O3)OC1=O.
What is the InChIKey of tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
The InChIKey is KWVPJBNEDMOHNE-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H24O6/c1-10-11(2)17(22-13(10)20)9-16(6)8-7-12(19)18(17,24-16)14(21)23-15(3,4)5/h7-9H2,1-6H3/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate?
tert-butyl (1S,5S,7S)-3',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.24, 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',4',5-trimethyl-2,5'-dioxospiro[8-oxabicyclo[3.2.1]octane-7,2'-furan]-1-carboxylate is sourced from PubChem (CID 102200081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).