(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H12O3 — CID 130992538

IUPAC(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)[C@@H](O)C(=O)C2
InChIInChI=1S/C9H12O3/c1-8-3-4-9(2,12-8)7(11)6(10)5-8/h3-4,7,11H,5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyVRHBIHTWYRFOQM-YIZRAAEISA-N
MW168.19 g/mol
LogP0.42
Rot. Bonds

About (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 130992538) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID130992538
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)[C@@H](O)C(=O)C2
InChIInChI=1S/C9H12O3/c1-8-3-4-9(2,12-8)7(11)6(10)5-8/h3-4,7,11H,5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyVRHBIHTWYRFOQM-YIZRAAEISA-N
XLogP0.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1R,2R,5R)-2-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10796828
(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(-)-1S,5R-1-Acetoxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11264617
(1R,4S,5S)-4-hydroxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101583525
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
2-Hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-one
CID 130995374
(1S,2S,5S)-2-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 133679533
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1S,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845
(1S,4S,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897876
(1S,2R,5S)-2-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134983331

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 130992538) is (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@]12C=C[C@](C)(O1)[C@@H](O)C(=O)C2.
What is the InChIKey of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VRHBIHTWYRFOQM-YIZRAAEISA-N. The full InChI is InChI=1S/C9H12O3/c1-8-3-4-9(2,12-8)7(11)6(10)5-8/h3-4,7,11H,5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 130992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).