(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane

C8H14O3 — CID 134927882

IUPAC(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane
SMILESOO[C@@]12CCCC[C@@H](CC1)O2
InChIInChI=1S/C8H14O3/c9-11-8-5-2-1-3-7(10-8)4-6-8/h7,9H,1-6H2/t7-,8-/m0/s1
InChIKeyZVPILWBJBPXXRI-YUMQZZPRSA-N
MW158.20 g/mol
LogP1.93
Rot. Bonds1

About (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane

(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane (PubChem CID 134927882) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane
PubChem CID134927882
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane
SMILESOO[C@@]12CCCC[C@@H](CC1)O2
InChIInChI=1S/C8H14O3/c9-11-8-5-2-1-3-7(10-8)4-6-8/h7,9H,1-6H2/t7-,8-/m0/s1
InChIKeyZVPILWBJBPXXRI-YUMQZZPRSA-N
XLogP1.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane 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,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane (CID 134927882) is (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane is OO[C@@]12CCCC[C@@H](CC1)O2.
What is the InChIKey of (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane?
The InChIKey is ZVPILWBJBPXXRI-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H14O3/c9-11-8-5-2-1-3-7(10-8)4-6-8/h7,9H,1-6H2/t7-,8-/m0/s1.
What are the key properties of (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane?
(1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane has a molecular weight of 158.20 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-hydroperoxy-9-oxabicyclo[4.2.1]nonane is sourced from PubChem (CID 134927882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).