(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one

C11H15ClO5 — CID 163577047

IUPAC(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
SMILESCO[C@@H]1O[C@@]2(CC(=O)[C@H]2Cl)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H15ClO5/c1-10(2)15-6-8(16-10)11(17-9(6)14-3)4-5(13)7(11)12/h6-9H,4H2,1-3H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyGEJTWRSKVCRVCX-ZBGLXGBJSA-N
MW262.69 g/mol
LogP0.83
Rot. Bonds1

About (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one

(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one (PubChem CID 163577047) has the molecular formula C11H15ClO5 and a molecular weight of 262.69 g/mol. Its IUPAC name is (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one.

Molecular Properties

Compound Name(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
PubChem CID163577047
Molecular FormulaC11H15ClO5
Molecular Weight262.69 g/mol
Exact Mass262.06
IUPAC Name(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
SMILESCO[C@@H]1O[C@@]2(CC(=O)[C@H]2Cl)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H15ClO5/c1-10(2)15-6-8(16-10)11(17-9(6)14-3)4-5(13)7(11)12/h6-9H,4H2,1-3H3/t6-,7-,8+,9-,11-/m1/s1
InChIKeyGEJTWRSKVCRVCX-ZBGLXGBJSA-N
XLogP0.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one with MolForge

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Related Compounds

(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-ol
CID 167191478
(3aS,4S,6R,6aR)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 138741487
(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-ol
CID 164935294
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol
CID 164935078
(3aS,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155737472
[(1'R,3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 44551401
(3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155407498
methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
CID 164935212
(3'R,4R)-6-methoxy-2,2-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 167191425
(4S)-6-methoxy-2,2,4'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-thietane]-3'-one
CID 167192068
(3aS,6R,6aR)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 155409100
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004

Frequently Asked Questions

What is the IUPAC name of (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one?
The IUPAC name of (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one (CID 163577047) is (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one.
What is the SMILES notation for (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one?
The canonical SMILES for (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one is CO[C@@H]1O[C@@]2(CC(=O)[C@H]2Cl)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one?
The InChIKey is GEJTWRSKVCRVCX-ZBGLXGBJSA-N. The full InChI is InChI=1S/C11H15ClO5/c1-10(2)15-6-8(16-10)11(17-9(6)14-3)4-5(13)7(11)12/h6-9H,4H2,1-3H3/t6-,7-,8+,9-,11-/m1/s1.
What are the key properties of (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one?
(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one has a molecular weight of 262.69 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one is sourced from PubChem (CID 163577047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).