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

C10H11Cl3O7 — CID 102581281

IUPAC(3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol
SMILESCO[C@@H]1[C@H]2OC(C(Cl)(Cl)Cl)O[C@H]2O[C@]12C=CC(O)OO2
InChIInChI=1S/C10H11Cl3O7/c1-15-6-5-7(17-8(16-5)10(11,12)13)18-9(6)3-2-4(14)19-20-9/h2-8,14H,1H3/t4?,5-,6-,7+,8?,9+/m1/s1
InChIKeyDOVOZKDVKQFHAZ-SUPXLQRUSA-N
MW349.55 g/mol
LogP1.00
Rot. Bonds1

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

(3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol (PubChem CID 102581281) has the molecular formula C10H11Cl3O7 and a molecular weight of 349.55 g/mol. Its IUPAC name is (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol.

Molecular Properties

Compound Name(3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol
PubChem CID102581281
Molecular FormulaC10H11Cl3O7
Molecular Weight349.55 g/mol
Exact Mass347.96
IUPAC Name(3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol
SMILESCO[C@@H]1[C@H]2OC(C(Cl)(Cl)Cl)O[C@H]2O[C@]12C=CC(O)OO2
InChIInChI=1S/C10H11Cl3O7/c1-15-6-5-7(17-8(16-5)10(11,12)13)18-9(6)3-2-4(14)19-20-9/h2-8,14H,1H3/t4?,5-,6-,7+,8?,9+/m1/s1
InChIKeyDOVOZKDVKQFHAZ-SUPXLQRUSA-N
XLogP1.00
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 51.00
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'}

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
The IUPAC name of (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol (CID 102581281) is (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol.
What is the SMILES notation for (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
The canonical SMILES for (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-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]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)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
The InChIKey is DOVOZKDVKQFHAZ-SUPXLQRUSA-N. The full InChI is InChI=1S/C10H11Cl3O7/c1-15-6-5-7(17-8(16-5)10(11,12)13)18-9(6)3-2-4(14)19-20-9/h2-8,14H,1H3/t4?,5-,6-,7+,8?,9+/m1/s1.
What are the key properties of (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol?
(3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol has a molecular weight of 349.55 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6S,6'R,6'aR)-6'-methoxy-2'-(trichloromethyl)spiro[3H-1,2-dioxine-6,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-ol is sourced from PubChem (CID 102581281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).