(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile

C11H13NO3 — CID 11287230

IUPAC(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile
SMILESN#CC12C[C@@H]3O[C@@H]3CC1(O)C[C@@H]1O[C@@H]1C2
InChIInChI=1S/C11H13NO3/c12-5-10-1-6-8(14-6)3-11(10,13)4-9-7(2-10)15-9/h6-9,13H,1-4H2/t6-,7+,8+,9-,10?,11?
InChIKeyCFFQVSOPZMCXFB-ZATVTJCYSA-N
MW207.23 g/mol
LogP0.35
Rot. Bonds

About (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile

(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile (PubChem CID 11287230) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile.

Molecular Properties

Compound Name(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile
PubChem CID11287230
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile
SMILESN#CC12C[C@@H]3O[C@@H]3CC1(O)C[C@@H]1O[C@@H]1C2
InChIInChI=1S/C11H13NO3/c12-5-10-1-6-8(14-6)3-11(10,13)4-9-7(2-10)15-9/h6-9,13H,1-4H2/t6-,7+,8+,9-,10?,11?
InChIKeyCFFQVSOPZMCXFB-ZATVTJCYSA-N
XLogP0.35
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile 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 (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile?
The IUPAC name of (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile (CID 11287230) is (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile.
What is the SMILES notation for (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile?
The canonical SMILES for (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile is N#CC12C[C@@H]3O[C@@H]3CC1(O)C[C@@H]1O[C@@H]1C2.
What is the InChIKey of (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile?
The InChIKey is CFFQVSOPZMCXFB-ZATVTJCYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-5-10-1-6-8(14-6)3-11(10,13)4-9-7(2-10)15-9/h6-9,13H,1-4H2/t6-,7+,8+,9-,10?,11?.
What are the key properties of (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile?
(3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9R,11S)-7-hydroxy-4,10-dioxatetracyclo[5.5.0.03,5.09,11]dodecane-1-carbonitrile is sourced from PubChem (CID 11287230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).