4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol

C9H13ClO3 — CID 130020467

IUPAC4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCOC1(C)C2C=CC(O2)C(Cl)C1O
InChIInChI=1S/C9H13ClO3/c1-9(12-2)6-4-3-5(13-6)7(10)8(9)11/h3-8,11H,1-2H3
InChIKeyLPZFCGKBMFOQBB-UHFFFAOYSA-N
MW204.65 g/mol
LogP0.70
Rot. Bonds1

About 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol

4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol (PubChem CID 130020467) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol.

Molecular Properties

Compound Name4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
PubChem CID130020467
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCOC1(C)C2C=CC(O2)C(Cl)C1O
InChIInChI=1S/C9H13ClO3/c1-9(12-2)6-4-3-5(13-6)7(10)8(9)11/h3-8,11H,1-2H3
InChIKeyLPZFCGKBMFOQBB-UHFFFAOYSA-N
XLogP0.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The IUPAC name of 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol (CID 130020467) is 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol.
What is the SMILES notation for 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The canonical SMILES for 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol is COC1(C)C2C=CC(O2)C(Cl)C1O.
What is the InChIKey of 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The InChIKey is LPZFCGKBMFOQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-9(12-2)6-4-3-5(13-6)7(10)8(9)11/h3-8,11H,1-2H3.
What are the key properties of 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol has a molecular weight of 204.65 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol is sourced from PubChem (CID 130020467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).