(3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one

C11H13ClO4 — CID 11064650

IUPAC(3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one
SMILESCC1(C)O[C@H]2O[C@]3(C=C(Cl)C(=O)C3)C[C@H]2O1
InChIInChI=1S/C11H13ClO4/c1-10(2)14-8-5-11(16-9(8)15-10)3-6(12)7(13)4-11/h3,8-9H,4-5H2,1-2H3/t8-,9+,11+/m1/s1
InChIKeyRFNCHQASOSAXMO-YWVKMMECSA-N
MW244.67 g/mol
LogP1.72
Rot. Bonds

About (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one

(3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one (PubChem CID 11064650) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one.

Molecular Properties

Compound Name(3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one
PubChem CID11064650
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name(3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one
SMILESCC1(C)O[C@H]2O[C@]3(C=C(Cl)C(=O)C3)C[C@H]2O1
InChIInChI=1S/C11H13ClO4/c1-10(2)14-8-5-11(16-9(8)15-10)3-6(12)7(13)4-11/h3,8-9H,4-5H2,1-2H3/t8-,9+,11+/m1/s1
InChIKeyRFNCHQASOSAXMO-YWVKMMECSA-N
XLogP1.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
The IUPAC name of (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one (CID 11064650) is (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one.
What is the SMILES notation for (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
The canonical SMILES for (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one is CC1(C)O[C@H]2O[C@]3(C=C(Cl)C(=O)C3)C[C@H]2O1.
What is the InChIKey of (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
The InChIKey is RFNCHQASOSAXMO-YWVKMMECSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-10(2)14-8-5-11(16-9(8)15-10)3-6(12)7(13)4-11/h3,8-9H,4-5H2,1-2H3/t8-,9+,11+/m1/s1.
What are the key properties of (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one?
(3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one has a molecular weight of 244.67 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-2'-chloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,4'-cyclopent-2-ene]-1'-one is sourced from PubChem (CID 11064650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).