(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

C21H22F2O6 — CID 44588457

IUPAC(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCOC(OC)[C@@H]1OC(c2ccc(F)cc2)O[C@@H]2COC(c3ccc(F)cc3)O[C@@H]21
InChIInChI=1S/C21H22F2O6/c1-24-21(25-2)18-17-16(27-20(29-18)13-5-9-15(23)10-6-13)11-26-19(28-17)12-3-7-14(22)8-4-12/h3-10,16-21H,11H2,1-2H3/t16-,17+,18-,19?,20?/m1/s1
InChIKeyKCEGNOIOUBKSJL-HUFQQLBRSA-N
MW408.40 g/mol
LogP3.48
Rot. Bonds5

About (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 44588457) has the molecular formula C21H22F2O6 and a molecular weight of 408.40 g/mol. Its IUPAC name is (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID44588457
Molecular FormulaC21H22F2O6
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Name(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCOC(OC)[C@@H]1OC(c2ccc(F)cc2)O[C@@H]2COC(c3ccc(F)cc3)O[C@@H]21
InChIInChI=1S/C21H22F2O6/c1-24-21(25-2)18-17-16(27-20(29-18)13-5-9-15(23)10-6-13)11-26-19(28-17)12-3-7-14(22)8-4-12/h3-10,16-21H,11H2,1-2H3/t16-,17+,18-,19?,20?/m1/s1
InChIKeyKCEGNOIOUBKSJL-HUFQQLBRSA-N
XLogP3.48
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The IUPAC name of (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 44588457) is (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.
What is the SMILES notation for (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The canonical SMILES for (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is COC(OC)[C@@H]1OC(c2ccc(F)cc2)O[C@@H]2COC(c3ccc(F)cc3)O[C@@H]21.
What is the InChIKey of (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is KCEGNOIOUBKSJL-HUFQQLBRSA-N. The full InChI is InChI=1S/C21H22F2O6/c1-24-21(25-2)18-17-16(27-20(29-18)13-5-9-15(23)10-6-13)11-26-19(28-17)12-3-7-14(22)8-4-12/h3-10,16-21H,11H2,1-2H3/t16-,17+,18-,19?,20?/m1/s1.
What are the key properties of (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 408.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-bis(4-fluorophenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 44588457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).