[(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate

C11H11Cl3O8 — CID 102581280

IUPAC[(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C(Cl)(Cl)Cl)O[C@H]2O[C@]12C=CC(O)OO2
InChIInChI=1S/C11H11Cl3O8/c1-4(15)17-7-6-8(19-9(18-6)11(12,13)14)20-10(7)3-2-5(16)21-22-10/h2-3,5-9,16H,1H3/t5?,6-,7-,8+,9?,10+/m1/s1
InChIKeyURXIPQZLFXFVCF-ZTWQWAOLSA-N
MW377.56 g/mol
LogP0.92
Rot. Bonds1

About [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate

[(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate (PubChem CID 102581280) has the molecular formula C11H11Cl3O8 and a molecular weight of 377.56 g/mol. Its IUPAC name is [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate.

Molecular Properties

Compound Name[(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
PubChem CID102581280
Molecular FormulaC11H11Cl3O8
Molecular Weight377.56 g/mol
Exact Mass375.95
IUPAC Name[(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C(Cl)(Cl)Cl)O[C@H]2O[C@]12C=CC(O)OO2
InChIInChI=1S/C11H11Cl3O8/c1-4(15)17-7-6-8(19-9(18-6)11(12,13)14)20-10(7)3-2-5(16)21-22-10/h2-3,5-9,16H,1H3/t5?,6-,7-,8+,9?,10+/m1/s1
InChIKeyURXIPQZLFXFVCF-ZTWQWAOLSA-N
XLogP0.92
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The IUPAC name of [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate (CID 102581280) is [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate.
What is the SMILES notation for [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The canonical SMILES for [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C(Cl)(Cl)Cl)O[C@H]2O[C@]12C=CC(O)OO2.
What is the InChIKey of [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The InChIKey is URXIPQZLFXFVCF-ZTWQWAOLSA-N. The full InChI is InChI=1S/C11H11Cl3O8/c1-4(15)17-7-6-8(19-9(18-6)11(12,13)14)20-10(7)3-2-5(16)21-22-10/h2-3,5-9,16H,1H3/t5?,6-,7-,8+,9?,10+/m1/s1.
What are the key properties of [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
[(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate has a molecular weight of 377.56 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,6S,6'R,6'aR)-3-hydroxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate is sourced from PubChem (CID 102581280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).