(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol

C9H15ClO2 — CID 50930555

IUPAC(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESC[C@H]1C(O)[C@](C)(Cl)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H15ClO2/c1-5-6-3-4-7(12-6)9(2,10)8(5)11/h5-8,11H,3-4H2,1-2H3/t5-,6+,7-,8?,9-/m1/s1
InChIKeyLDMGNBKWQMARPV-JGTGMFPPSA-N
MW190.67 g/mol
LogP1.54
Rot. Bonds

About (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol

(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 50930555) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID50930555
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESC[C@H]1C(O)[C@](C)(Cl)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H15ClO2/c1-5-6-3-4-7(12-6)9(2,10)8(5)11/h5-8,11H,3-4H2,1-2H3/t5-,6+,7-,8?,9-/m1/s1
InChIKeyLDMGNBKWQMARPV-JGTGMFPPSA-N
XLogP1.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol 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 (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol (CID 50930555) is (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol is C[C@H]1C(O)[C@](C)(Cl)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is LDMGNBKWQMARPV-JGTGMFPPSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-5-6-3-4-7(12-6)9(2,10)8(5)11/h5-8,11H,3-4H2,1-2H3/t5-,6+,7-,8?,9-/m1/s1.
What are the key properties of (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 190.67 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 50930555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).