tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate

C17H26O3 — CID 67685448

IUPACtert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate
SMILESC=C1C(=O)[C@H]2[C@H](C(C)(C)C)[C@H]2[C@]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26O3/c1-9-13(18)10-11(15(2,3)4)12(10)17(9,8)14(19)20-16(5,6)7/h10-12H,1H2,2-8H3/t10-,11-,12-,17+/m0/s1
InChIKeyPRMKGQPALQXPAG-GUUCOKDPSA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 67685448) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate
PubChem CID67685448
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate
SMILESC=C1C(=O)[C@H]2[C@H](C(C)(C)C)[C@H]2[C@]1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26O3/c1-9-13(18)10-11(15(2,3)4)12(10)17(9,8)14(19)20-16(5,6)7/h10-12H,1H2,2-8H3/t10-,11-,12-,17+/m0/s1
InChIKeyPRMKGQPALQXPAG-GUUCOKDPSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate (CID 67685448) is tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate is C=C1C(=O)[C@H]2[C@H](C(C)(C)C)[C@H]2[C@]1(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is PRMKGQPALQXPAG-GUUCOKDPSA-N. The full InChI is InChI=1S/C17H26O3/c1-9-13(18)10-11(15(2,3)4)12(10)17(9,8)14(19)20-16(5,6)7/h10-12H,1H2,2-8H3/t10-,11-,12-,17+/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S,6R)-6-tert-butyl-2-methyl-3-methylidene-4-oxobicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 67685448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).