(1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene

C14H17IO — CID 10871161

IUPAC(1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCc1cc(C)c2c(c1)O[C@@H]1CCC[C@H]2[C@H]1I
InChIInChI=1S/C14H17IO/c1-8-6-9(2)13-10-4-3-5-11(14(10)15)16-12(13)7-8/h6-7,10-11,14H,3-5H2,1-2H3/t10-,11-,14-/m1/s1
InChIKeyLCMDPOFCZMRSOT-JTNHKYCSSA-N
MW328.19 g/mol
LogP4.14
Rot. Bonds

About (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene

(1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene (PubChem CID 10871161) has the molecular formula C14H17IO and a molecular weight of 328.19 g/mol. Its IUPAC name is (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene
PubChem CID10871161
Molecular FormulaC14H17IO
Molecular Weight328.19 g/mol
Exact Mass328.03
IUPAC Name(1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCc1cc(C)c2c(c1)O[C@@H]1CCC[C@H]2[C@H]1I
InChIInChI=1S/C14H17IO/c1-8-6-9(2)13-10-4-3-5-11(14(10)15)16-12(13)7-8/h6-7,10-11,14H,3-5H2,1-2H3/t10-,11-,14-/m1/s1
InChIKeyLCMDPOFCZMRSOT-JTNHKYCSSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The IUPAC name of (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene (CID 10871161) is (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene is Cc1cc(C)c2c(c1)O[C@@H]1CCC[C@H]2[C@H]1I.
What is the InChIKey of (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The InChIKey is LCMDPOFCZMRSOT-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H17IO/c1-8-6-9(2)13-10-4-3-5-11(14(10)15)16-12(13)7-8/h6-7,10-11,14H,3-5H2,1-2H3/t10-,11-,14-/m1/s1.
What are the key properties of (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
(1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene has a molecular weight of 328.19 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-13-iodo-3,5-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 10871161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).