methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate

C12H17IO2 — CID 10958170

IUPACmethyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCOC(=O)C12C[C@]3(C)CC1(I)C[C@]3(C)C2
InChIInChI=1S/C12H17IO2/c1-9-4-11(8(14)15-3)5-10(9,2)7-12(11,13)6-9/h4-7H2,1-3H3/t9-,10+,11?,12?
InChIKeyDICPFJWVRSIJBH-ZYANWLCNSA-N
MW320.17 g/mol
LogP2.93
Rot. Bonds1

About methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate

methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate (PubChem CID 10958170) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
PubChem CID10958170
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Namemethyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCOC(=O)C12C[C@]3(C)CC1(I)C[C@]3(C)C2
InChIInChI=1S/C12H17IO2/c1-9-4-11(8(14)15-3)5-10(9,2)7-12(11,13)6-9/h4-7H2,1-3H3/t9-,10+,11?,12?
InChIKeyDICPFJWVRSIJBH-ZYANWLCNSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.93
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'}

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Related Compounds

2,2-Difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate
CID 163668081
Methyl 5-iodopentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 135075482
2-Methoxycarbonyl-2-methylbrendane
CID 584855
Methyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8-carboxylate
CID 15449235
Methyl 5-(2,2-dimethylpropanoyl)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 23245742
Methyl 3,5,7-triiodotricyclo[3.3.0.03,7]octane-1-carboxylate
CID 102386940
Dimethyl 5,7-diiodotricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102386941
Trimethyl 7-iodotricyclo[3.3.0.03,7]octane-1,3,5-tricarboxylate
CID 102386947
Dimethyl 3,7-diiodotricyclo[3.3.0.03,7]octane-1,5-dicarboxylate
CID 102386948
Methyl 3,5-dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 20661442
Methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57959365
Cyclopentyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
CID 59126206

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The IUPAC name of methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate (CID 10958170) is methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate.
What is the SMILES notation for methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The canonical SMILES for methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate is COC(=O)C12C[C@]3(C)CC1(I)C[C@]3(C)C2.
What is the InChIKey of methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The InChIKey is DICPFJWVRSIJBH-ZYANWLCNSA-N. The full InChI is InChI=1S/C12H17IO2/c1-9-4-11(8(14)15-3)5-10(9,2)7-12(11,13)6-9/h4-7H2,1-3H3/t9-,10+,11?,12?.
What are the key properties of methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate has a molecular weight of 320.17 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate is sourced from PubChem (CID 10958170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).