(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H11ClO4 — CID 101360973

IUPAC(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C(Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H11ClO4/c1-12-9(13-2)6-4-3-5(14-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7?/m0/s1
InChIKeyOLHMIMPEOVZXFB-GFCOJPQKSA-N
MW218.64 g/mol
LogP0.49
Rot. Bonds2

About (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 101360973) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID101360973
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Name(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C(Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C9H11ClO4/c1-12-9(13-2)6-4-3-5(14-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7?/m0/s1
InChIKeyOLHMIMPEOVZXFB-GFCOJPQKSA-N
XLogP0.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 101360973) is (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC1(OC)C(=O)C(Cl)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OLHMIMPEOVZXFB-GFCOJPQKSA-N. The full InChI is InChI=1S/C9H11ClO4/c1-12-9(13-2)6-4-3-5(14-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7?/m0/s1.
What are the key properties of (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 218.64 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 101360973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).