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

C9H15ClO2 — CID 130891792

IUPAC(1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1[C@@H]2CC[C@@H](O2)[C@](C)(Cl)[C@@H]1O
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-WUNNTHRKSA-N
MW190.67 g/mol
LogP1.54
Rot. Bonds

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

(1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 130891792) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID130891792
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name(1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1[C@@H]2CC[C@@H](O2)[C@](C)(Cl)[C@@H]1O
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-WUNNTHRKSA-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,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1R,2S,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol
CID 50930555
(1R,2R,4R,5S)-2-fluoro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 11769014
(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 21155336
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965
1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
CID 130152486
(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3080104
3-iodo-2-methyl-6-(1-methylcyclopropyl)oxane
CID 167699446
(1R,4S,6S,7S)-1,6-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 134368416
7-oxabicyclo[2.2.1]heptane-2,3-diol
CID 130146529
[(R)-[(1R,2S,6R,7S)-2,6-dimethyl-3,5-dioxo-10-oxabicyclo[5.2.1]decan-2-yl]-methoxymethyl] acetate
CID 23643718
2,3-dimethyl-7-oxabicyclo[2.2.1]heptane;methanesulfonyl fluoride
CID 90845614
(1R,2S,6R,7S)-5-hydroxy-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 137387961

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol (CID 130891792) is (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol is C[C@@H]1[C@@H]2CC[C@@H](O2)[C@](C)(Cl)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is LDMGNBKWQMARPV-WUNNTHRKSA-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,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol?
(1R,2R,3R,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,2R,3R,4S,5S)-2-chloro-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 130891792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).