1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate

C17H24O6 — CID 135068716

IUPAC1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
SMILESC=C1[C@H](C(=O)OCC)[C@]2(C)CCC(=O)[C@@]1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C17H24O6/c1-7-21-13(19)12-10(2)17(14(20)22-15(3,4)5)11(18)8-9-16(12,6)23-17/h12H,2,7-9H2,1,3-6H3/t12-,16+,17+/m1/s1
InChIKeyNTRHLNUCPCTDGQ-DQYPLSBCSA-N
MW324.37 g/mol
LogP1.95
Rot. Bonds3

About 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate

1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate (PubChem CID 135068716) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
PubChem CID135068716
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
SMILESC=C1[C@H](C(=O)OCC)[C@]2(C)CCC(=O)[C@@]1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C17H24O6/c1-7-21-13(19)12-10(2)17(14(20)22-15(3,4)5)11(18)8-9-16(12,6)23-17/h12H,2,7-9H2,1,3-6H3/t12-,16+,17+/m1/s1
InChIKeyNTRHLNUCPCTDGQ-DQYPLSBCSA-N
XLogP1.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate (CID 135068716) is 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate is C=C1[C@H](C(=O)OCC)[C@]2(C)CCC(=O)[C@@]1(C(=O)OC(C)(C)C)O2.
What is the InChIKey of 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
The InChIKey is NTRHLNUCPCTDGQ-DQYPLSBCSA-N. The full InChI is InChI=1S/C17H24O6/c1-7-21-13(19)12-10(2)17(14(20)22-15(3,4)5)11(18)8-9-16(12,6)23-17/h12H,2,7-9H2,1,3-6H3/t12-,16+,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-ethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate is sourced from PubChem (CID 135068716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).