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

C12H17IO2 — CID 23229324

IUPACmethyl (3R,7R)-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?/m1/s1
InChIKeyDICPFJWVRSIJBH-QYNFOATHSA-N
MW320.17 g/mol
LogP2.93
Rot. Bonds1

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

methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate (PubChem CID 23229324) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
PubChem CID23229324
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Namemethyl (3R,7R)-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?/m1/s1
InChIKeyDICPFJWVRSIJBH-QYNFOATHSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The IUPAC name of methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate (CID 23229324) is methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate.
What is the SMILES notation for methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The canonical SMILES for methyl (3R,7R)-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,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
The InChIKey is DICPFJWVRSIJBH-QYNFOATHSA-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?/m1/s1.
What are the key properties of methyl (3R,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate?
methyl (3R,7R)-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,7R)-5-iodo-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate is sourced from PubChem (CID 23229324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).