(1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol

C12H17IO3 — CID 122635043

IUPAC(1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol
SMILESC[C@]12O[C@](I)(C=C3[C@H]1CC[C@]3(C)O)C[C@H]2O
InChIInChI=1S/C12H17IO3/c1-10(15)4-3-7-8(10)5-12(13)6-9(14)11(7,2)16-12/h5,7,9,14-15H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12-/m1/s1
InChIKeyJQAKWBPCYFNTCH-AZOIZPIDSA-N
MW336.17 g/mol
LogP1.76
Rot. Bonds

About (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol

(1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol (PubChem CID 122635043) has the molecular formula C12H17IO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol.

Molecular Properties

Compound Name(1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol
PubChem CID122635043
Molecular FormulaC12H17IO3
Molecular Weight336.17 g/mol
Exact Mass336.02
IUPAC Name(1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol
SMILESC[C@]12O[C@](I)(C=C3[C@H]1CC[C@]3(C)O)C[C@H]2O
InChIInChI=1S/C12H17IO3/c1-10(15)4-3-7-8(10)5-12(13)6-9(14)11(7,2)16-12/h5,7,9,14-15H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12-/m1/s1
InChIKeyJQAKWBPCYFNTCH-AZOIZPIDSA-N
XLogP1.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol?
The IUPAC name of (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol (CID 122635043) is (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol.
What is the SMILES notation for (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol?
The canonical SMILES for (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol is C[C@]12O[C@](I)(C=C3[C@H]1CC[C@]3(C)O)C[C@H]2O.
What is the InChIKey of (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol?
The InChIKey is JQAKWBPCYFNTCH-AZOIZPIDSA-N. The full InChI is InChI=1S/C12H17IO3/c1-10(15)4-3-7-8(10)5-12(13)6-9(14)11(7,2)16-12/h5,7,9,14-15H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12-/m1/s1.
What are the key properties of (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol?
(1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol has a molecular weight of 336.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R,10R)-8-iodo-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-5,10-diol is sourced from PubChem (CID 122635043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).