(1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one

C11H15IO2 — CID 11738304

IUPAC(1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCCC[C@H]1C[C@@H]2C=C(I)[C@H]1OC2=O
InChIInChI=1S/C11H15IO2/c1-2-3-4-7-5-8-6-9(12)10(7)14-11(8)13/h6-8,10H,2-5H2,1H3/t7-,8+,10-/m0/s1
InChIKeyMUEMFTFTQVAIMA-XKSSXDPKSA-N
MW306.14 g/mol
LogP3.06
Rot. Bonds3

About (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 11738304) has the molecular formula C11H15IO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID11738304
Molecular FormulaC11H15IO2
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Name(1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCCC[C@H]1C[C@@H]2C=C(I)[C@H]1OC2=O
InChIInChI=1S/C11H15IO2/c1-2-3-4-7-5-8-6-9(12)10(7)14-11(8)13/h6-8,10H,2-5H2,1H3/t7-,8+,10-/m0/s1
InChIKeyMUEMFTFTQVAIMA-XKSSXDPKSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,4a,5,6,8a-Hexahydrochromen-2-one
CID 12633607
(4aS,8aR)-3,4,4a,5,6,8a-hexahydrochromen-2-one
CID 70608789
(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
CID 14734012
(3R,6S)-6-[(2S,3E,5E)-6-iodo-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-one
CID 16037683
(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795826
(3R,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795827
4,8-Dimethyl-2-oxabicyclo[3.3.1]non-7-en-3-one
CID 72819433
9-Oxatricyclo[6.2.2.02,7]dodec-11-en-10-one
CID 73094437
7,8-Dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 85312133
(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911130
[(1R,5R)-5-[(Z)-2-iodoethenyl]cyclohex-2-en-1-yl] (6S)-6-methyloctanoate
CID 134953659
(1R,4S,8R)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134990096

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 11738304) is (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one is CCCC[C@H]1C[C@@H]2C=C(I)[C@H]1OC2=O.
What is the InChIKey of (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is MUEMFTFTQVAIMA-XKSSXDPKSA-N. The full InChI is InChI=1S/C11H15IO2/c1-2-3-4-7-5-8-6-9(12)10(7)14-11(8)13/h6-8,10H,2-5H2,1H3/t7-,8+,10-/m0/s1.
What are the key properties of (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 306.14 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-7-butyl-6-iodo-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 11738304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).