(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one

C11H11IO2 — CID 100896794

IUPAC(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one
SMILESO=C1O[C@@H]2[C@@H](I)[C@@H]3C=C[C@H]4C[C@H]1[C@H]2[C@@H]34
InChIInChI=1S/C11H11IO2/c12-9-5-2-1-4-3-6-8(7(4)5)10(9)14-11(6)13/h1-2,4-10H,3H2/t4-,5+,6-,7+,8-,9-,10-/m0/s1
InChIKeyVRDRMNZLCOLUNO-WHZWFTHESA-N
MW302.11 g/mol
LogP1.78
Rot. Bonds

About (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one

(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one (PubChem CID 100896794) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one.

Molecular Properties

Compound Name(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one
PubChem CID100896794
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Name(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one
SMILESO=C1O[C@@H]2[C@@H](I)[C@@H]3C=C[C@H]4C[C@H]1[C@H]2[C@@H]34
InChIInChI=1S/C11H11IO2/c12-9-5-2-1-4-3-6-8(7(4)5)10(9)14-11(6)13/h1-2,4-10H,3H2/t4-,5+,6-,7+,8-,9-,10-/m0/s1
InChIKeyVRDRMNZLCOLUNO-WHZWFTHESA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 51.78
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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(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
CID 11045495
N-(7-iodo-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)-methylboronamidic acid
CID 22897869
(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
CID 23327737
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11969546
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
(1S,2S,3S,6R,7S)-2-fluoro-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98093547
(4Z)-2,3,5,5-tetrachloro-4-(5-oxatricyclo[4.3.0.03,7]non-8-en-4-ylidene)cyclopent-2-en-1-one
CID 6312852
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 150448346

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one?
The IUPAC name of (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) is (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one.
What is the SMILES notation for (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one?
The canonical SMILES for (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one is O=C1O[C@@H]2[C@@H](I)[C@@H]3C=C[C@H]4C[C@H]1[C@H]2[C@@H]34.
What is the InChIKey of (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one?
The InChIKey is VRDRMNZLCOLUNO-WHZWFTHESA-N. The full InChI is InChI=1S/C11H11IO2/c12-9-5-2-1-4-3-6-8(7(4)5)10(9)14-11(6)13/h1-2,4-10H,3H2/t4-,5+,6-,7+,8-,9-,10-/m0/s1.
What are the key properties of (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one?
(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one has a molecular weight of 302.11 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one is sourced from PubChem (CID 100896794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).