3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate

C16H22O5 — CID 171854926

IUPAC3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate
SMILESC=C1C[C@]2(C(=O)OC)C[C@H]1C(=O)[C@@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
InChIKeyILHZGEBKECHEND-GDLVEWKHSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds2

About 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate (PubChem CID 171854926) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate
PubChem CID171854926
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate
SMILESC=C1C[C@]2(C(=O)OC)C[C@H]1C(=O)[C@@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
InChIKeyILHZGEBKECHEND-GDLVEWKHSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate (CID 171854926) is 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate is C=C1C[C@]2(C(=O)OC)C[C@H]1C(=O)[C@@H](C(=O)OC(C)(C)C)C2.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate?
The InChIKey is ILHZGEBKECHEND-GDLVEWKHSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (1S,3S,5R)-6-methylidene-4-oxobicyclo[3.2.1]octane-1,3-dicarboxylate is sourced from PubChem (CID 171854926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).