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

C12H13Cl3O8 — CID 134928966

IUPAC[(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-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]2OC12C=CC(C)(O)OO2
InChIInChI=1S/C12H13Cl3O8/c1-5(16)18-7-6-8(20-9(19-6)12(13,14)15)21-11(7)4-3-10(2,17)22-23-11/h3-4,6-9,17H,1-2H3/t6-,7-,8+,9?,10?,11?/m1/s1
InChIKeyKRAYPIPEHKDQEV-FUNACALESA-N
MW391.59 g/mol
LogP1.31
Rot. Bonds1

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

[(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate (PubChem CID 134928966) has the molecular formula C12H13Cl3O8 and a molecular weight of 391.59 g/mol. Its IUPAC name is [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate.

Molecular Properties

Compound Name[(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
PubChem CID134928966
Molecular FormulaC12H13Cl3O8
Molecular Weight391.59 g/mol
Exact Mass389.97
IUPAC Name[(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-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]2OC12C=CC(C)(O)OO2
InChIInChI=1S/C12H13Cl3O8/c1-5(16)18-7-6-8(20-9(19-6)12(13,14)15)21-11(7)4-3-10(2,17)22-23-11/h3-4,6-9,17H,1-2H3/t6-,7-,8+,9?,10?,11?/m1/s1
InChIKeyKRAYPIPEHKDQEV-FUNACALESA-N
XLogP1.31
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 51.31
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The IUPAC name of [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate (CID 134928966) is [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate.
What is the SMILES notation for [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The canonical SMILES for [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-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]2OC12C=CC(C)(O)OO2.
What is the InChIKey of [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The InChIKey is KRAYPIPEHKDQEV-FUNACALESA-N. The full InChI is InChI=1S/C12H13Cl3O8/c1-5(16)18-7-6-8(20-9(19-6)12(13,14)15)21-11(7)4-3-10(2,17)22-23-11/h3-4,6-9,17H,1-2H3/t6-,7-,8+,9?,10?,11?/m1/s1.
What are the key properties of [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
[(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate has a molecular weight of 391.59 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,6'R,6'aR)-6-hydroxy-6-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate is sourced from PubChem (CID 134928966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).