(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

C11H14Cl2O5 — CID 138741487

IUPAC(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
SMILESCO[C@@H]1O[C@@]2(CC(=O)C2(Cl)Cl)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H14Cl2O5/c1-9(2)16-6-7(17-9)10(18-8(6)15-3)4-5(14)11(10,12)13/h6-8H,4H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyUEDNHWMMXFQIGW-JIOCBJNQSA-N
MW297.13 g/mol
LogP1.39
Rot. Bonds1

About (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

(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 (PubChem CID 138741487) has the molecular formula C11H14Cl2O5 and a molecular weight of 297.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138741487
Molecular FormulaC11H14Cl2O5
Molecular Weight297.13 g/mol
Exact Mass296.02
IUPAC Name(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
SMILESCO[C@@H]1O[C@@]2(CC(=O)C2(Cl)Cl)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H14Cl2O5/c1-9(2)16-6-7(17-9)10(18-8(6)15-3)4-5(14)11(10,12)13/h6-8H,4H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyUEDNHWMMXFQIGW-JIOCBJNQSA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1O[C@@]2(CC(=O)C2(Cl)Cl)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UEDNHWMMXFQIGW-JIOCBJNQSA-N. The full InChI is InChI=1S/C11H14Cl2O5/c1-9(2)16-6-7(17-9)10(18-8(6)15-3)4-5(14)11(10,12)13/h6-8H,4H2,1-3H3/t6-,7+,8-,10+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 297.13 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).