(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one

C13H15IO2 — CID 177489575

IUPAC(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one
SMILESO=C1O[C@@H]2C[C@H]1[C@@H]1C=C[C@H]([C@@H](I)C2)C12CC2
InChIInChI=1S/C13H15IO2/c14-11-6-7-5-8(12(15)16-7)9-1-2-10(11)13(9)3-4-13/h1-2,7-11H,3-6H2/t7-,8+,9+,10-,11+/m1/s1
InChIKeyRWUGWHMTTGHRCR-KJPMQGKISA-N
MW330.17 g/mol
LogP2.71
Rot. Bonds

About (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one

(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one (PubChem CID 177489575) has the molecular formula C13H15IO2 and a molecular weight of 330.17 g/mol. Its IUPAC name is (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one
PubChem CID177489575
Molecular FormulaC13H15IO2
Molecular Weight330.17 g/mol
Exact Mass330.01
IUPAC Name(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one
SMILESO=C1O[C@@H]2C[C@H]1[C@@H]1C=C[C@H]([C@@H](I)C2)C12CC2
InChIInChI=1S/C13H15IO2/c14-11-6-7-5-8(12(15)16-7)9-1-2-10(11)13(9)3-4-13/h1-2,7-11H,3-6H2/t7-,8+,9+,10-,11+/m1/s1
InChIKeyRWUGWHMTTGHRCR-KJPMQGKISA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 163581860
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CID 146020448
5-propanoyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 90693199
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
2-propyl-3,6-dioxabicyclo[3.2.1]octan-7-one
CID 122213173
(1R,2R,6S,7S)-4-tert-butylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 819324
(1R,2R,6S,7S)-4-propan-2-ylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 949855
(1R,2S,6S,7S)-4-(4-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6552149
(5S)-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 142991530
4-(2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2829122
(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one
CID 100896794
4'-ethylspiro[3,4-dihydropyrazole-5,3'-4,6a-dihydro-3aH-furo[3,4-b]furan]-2',6'-dione
CID 135121425

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one?
The IUPAC name of (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one (CID 177489575) is (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one.
What is the SMILES notation for (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one?
The canonical SMILES for (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one is O=C1O[C@@H]2C[C@H]1[C@@H]1C=C[C@H]([C@@H](I)C2)C12CC2.
What is the InChIKey of (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one?
The InChIKey is RWUGWHMTTGHRCR-KJPMQGKISA-N. The full InChI is InChI=1S/C13H15IO2/c14-11-6-7-5-8(12(15)16-7)9-1-2-10(11)13(9)3-4-13/h1-2,7-11H,3-6H2/t7-,8+,9+,10-,11+/m1/s1.
What are the key properties of (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one?
(1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one has a molecular weight of 330.17 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,8S)-7-iodospiro[4-oxatricyclo[6.2.1.12,5]dodec-9-ene-11,1'-cyclopropane]-3-one is sourced from PubChem (CID 177489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).