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

C11H13Cl3O7 — CID 101382352

IUPAC(2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol
SMILESCO[C@@H]1[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2O[C@@]12C=CC(C)(O)OO2
InChIInChI=1S/C11H13Cl3O7/c1-9(15)3-4-10(21-20-9)6(16-2)5-7(19-10)18-8(17-5)11(12,13)14/h3-8,15H,1-2H3/t5-,6-,7+,8-,9?,10-/m1/s1
InChIKeyMSQKAKROMCFRNQ-TXSHZNPTSA-N
MW363.58 g/mol
LogP1.39
Rot. Bonds1

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

(2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol (PubChem CID 101382352) has the molecular formula C11H13Cl3O7 and a molecular weight of 363.58 g/mol. Its IUPAC name is (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol.

Molecular Properties

Compound Name(2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol
PubChem CID101382352
Molecular FormulaC11H13Cl3O7
Molecular Weight363.58 g/mol
Exact Mass361.97
IUPAC Name(2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol
SMILESCO[C@@H]1[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2O[C@@]12C=CC(C)(O)OO2
InChIInChI=1S/C11H13Cl3O7/c1-9(15)3-4-10(21-20-9)6(16-2)5-7(19-10)18-8(17-5)11(12,13)14/h3-8,15H,1-2H3/t5-,6-,7+,8-,9?,10-/m1/s1
InChIKeyMSQKAKROMCFRNQ-TXSHZNPTSA-N
XLogP1.39
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
The IUPAC name of (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol (CID 101382352) is (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol.
What is the SMILES notation for (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
The canonical SMILES for (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol is CO[C@@H]1[C@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@H]2O[C@@]12C=CC(C)(O)OO2.
What is the InChIKey of (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
The InChIKey is MSQKAKROMCFRNQ-TXSHZNPTSA-N. The full InChI is InChI=1S/C11H13Cl3O7/c1-9(15)3-4-10(21-20-9)6(16-2)5-7(19-10)18-8(17-5)11(12,13)14/h3-8,15H,1-2H3/t5-,6-,7+,8-,9?,10-/m1/s1.
What are the key properties of (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
(2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol has a molecular weight of 363.58 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'aS,6R,6'R,6'aR)-6'-methoxy-3-methyl-2'-(trichloromethyl)spiro[1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol is sourced from PubChem (CID 101382352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).