(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one

C12H15ClO5 — CID 59562745

IUPAC(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
SMILESCCOC[C@]12C=C[C@@H](O1)C(=O)C(Cl)C21OCCO1
InChIInChI=1S/C12H15ClO5/c1-2-15-7-11-4-3-8(18-11)9(14)10(13)12(11)16-5-6-17-12/h3-4,8,10H,2,5-7H2,1H3/t8-,10?,11+/m1/s1
InChIKeyVRMAGJMZVMTNAY-WUQUSSCSSA-N
MW274.70 g/mol
LogP0.65
Rot. Bonds3

About (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one

(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one (PubChem CID 59562745) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one.

Molecular Properties

Compound Name(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
PubChem CID59562745
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
SMILESCCOC[C@]12C=C[C@@H](O1)C(=O)C(Cl)C21OCCO1
InChIInChI=1S/C12H15ClO5/c1-2-15-7-11-4-3-8(18-11)9(14)10(13)12(11)16-5-6-17-12/h3-4,8,10H,2,5-7H2,1H3/t8-,10?,11+/m1/s1
InChIKeyVRMAGJMZVMTNAY-WUQUSSCSSA-N
XLogP0.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Chloro-4,4-dimethoxy-1,5-dimethyl-8-oxa-bicyclo[3.2.1]oct-6-en-2-one
CID 58609532
(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445911
(1'R,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445925
(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59562738
(1'S,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665833
(1'S,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665841
(1'S,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665869
(1'S,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 70665872
3'-Chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 72301421
5'-Methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 72301422
(5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 163647759

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The IUPAC name of (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one (CID 59562745) is (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one.
What is the SMILES notation for (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The canonical SMILES for (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one is CCOC[C@]12C=C[C@@H](O1)C(=O)C(Cl)C21OCCO1.
What is the InChIKey of (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The InChIKey is VRMAGJMZVMTNAY-WUQUSSCSSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-2-15-7-11-4-3-8(18-11)9(14)10(13)12(11)16-5-6-17-12/h3-4,8,10H,2,5-7H2,1H3/t8-,10?,11+/m1/s1.
What are the key properties of (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one has a molecular weight of 274.70 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one is sourced from PubChem (CID 59562745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).