[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate

C15H20Cl2O6 — CID 167678405

IUPAC[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@]3(CC(=O)C3(Cl)Cl)C(OC(=O)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C15H20Cl2O6/c1-12(2,3)11(19)20-9-8-10(22-13(4,5)21-8)23-14(9)6-7(18)15(14,16)17/h8-10H,6H2,1-5H3/t8-,9?,10-,14+/m0/s1
InChIKeyWMDYXTNQUDICSU-HKTFFDDESA-N
MW367.23 g/mol
LogP2.34
Rot. Bonds1

About [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate

[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate (PubChem CID 167678405) has the molecular formula C15H20Cl2O6 and a molecular weight of 367.23 g/mol. Its IUPAC name is [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate
PubChem CID167678405
Molecular FormulaC15H20Cl2O6
Molecular Weight367.23 g/mol
Exact Mass366.06
IUPAC Name[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@]3(CC(=O)C3(Cl)Cl)C(OC(=O)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C15H20Cl2O6/c1-12(2,3)11(19)20-9-8-10(22-13(4,5)21-8)23-14(9)6-7(18)15(14,16)17/h8-10H,6H2,1-5H3/t8-,9?,10-,14+/m0/s1
InChIKeyWMDYXTNQUDICSU-HKTFFDDESA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one
CID 167678407
(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
CID 139093434
CID 139093434
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-(methylperoxymethyl)-6-propan-2-yloxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
CID 54006328
[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
CID 101382355
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
CID 59169519
(4S,8R)-7-[tert-butyl(diphenyl)silyl]oxy-3,3-dichloro-6-methoxy-8-phenylmethoxy-5-oxaspiro[3.4]octan-2-one
CID 164935263
2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
CID 20704272
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate (CID 167678405) is [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate is CC1(C)O[C@H]2O[C@]3(CC(=O)C3(Cl)Cl)C(OC(=O)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate?
The InChIKey is WMDYXTNQUDICSU-HKTFFDDESA-N. The full InChI is InChI=1S/C15H20Cl2O6/c1-12(2,3)11(19)20-9-8-10(22-13(4,5)21-8)23-14(9)6-7(18)15(14,16)17/h8-10H,6H2,1-5H3/t8-,9?,10-,14+/m0/s1.
What are the key properties of [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate?
[(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate has a molecular weight of 367.23 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6aS)-2',2'-dichloro-2,2-dimethyl-3'-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclobutane]-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167678405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).