(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H20O2 — CID 100975767

IUPAC(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(C(C)(C)C)C=C[C@H]1O2
InChIInChI=1S/C13H20O2/c1-8-10-6-7-13(15-10,12(3,4)5)9(2)11(8)14/h6-10H,1-5H3/t8-,9-,10+,13-/m0/s1
InChIKeyKQIAEEMNUUPPMA-XHSYRHOGSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds

About (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100975767) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100975767
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(C(C)(C)C)C=C[C@H]1O2
InChIInChI=1S/C13H20O2/c1-8-10-6-7-13(15-10,12(3,4)5)9(2)11(8)14/h6-10H,1-5H3/t8-,9-,10+,13-/m0/s1
InChIKeyKQIAEEMNUUPPMA-XHSYRHOGSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1R,2R,5S,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311899
(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 90661865
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
2,6,6,10-Tetramethyl-1-oxaspiro[4.5]dec-9-en-3-one
CID 54188185
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100975767) is (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@]2(C(C)(C)C)C=C[C@H]1O2.
What is the InChIKey of (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KQIAEEMNUUPPMA-XHSYRHOGSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-10-6-7-13(15-10,12(3,4)5)9(2)11(8)14/h6-10H,1-5H3/t8-,9-,10+,13-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100975767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).