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

C10H11ClO4 — CID 59445911

IUPAC(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
SMILESC[C@]12C=C[C@@H](O1)C(=O)C(Cl)C21OCCO1
InChIInChI=1S/C10H11ClO4/c1-9-3-2-6(15-9)7(12)8(11)10(9)13-4-5-14-10/h2-3,6,8H,4-5H2,1H3/t6-,8?,9-/m1/s1
InChIKeyIJRSAPIQHNAQGI-CQTSCFDVSA-N
MW230.65 g/mol
LogP0.63
Rot. Bonds

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

(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one (PubChem CID 59445911) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one.

Molecular Properties

Compound Name(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
PubChem CID59445911
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
SMILESC[C@]12C=C[C@@H](O1)C(=O)C(Cl)C21OCCO1
InChIInChI=1S/C10H11ClO4/c1-9-3-2-6(15-9)7(12)8(11)10(9)13-4-5-14-10/h2-3,6,8H,4-5H2,1H3/t6-,8?,9-/m1/s1
InChIKeyIJRSAPIQHNAQGI-CQTSCFDVSA-N
XLogP0.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11557494
(1R,2R,4R,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11571985
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)-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'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
(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

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The IUPAC name of (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) is (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one.
What is the SMILES notation for (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The canonical SMILES for (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one is C[C@]12C=C[C@@H](O1)C(=O)C(Cl)C21OCCO1.
What is the InChIKey of (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The InChIKey is IJRSAPIQHNAQGI-CQTSCFDVSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-9-3-2-6(15-9)7(12)8(11)10(9)13-4-5-14-10/h2-3,6,8H,4-5H2,1H3/t6-,8?,9-/m1/s1.
What are the key properties of (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one has a molecular weight of 230.65 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one is sourced from PubChem (CID 59445911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).