[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione

C19H23FO7S — CID 11122539

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OC(=S)Oc3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C19H23FO7S/c1-18(2)21-9-12(25-18)13-14(15-16(23-13)27-19(3,4)26-15)24-17(28)22-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyFKOCZXXTRFFPPK-IBEHDNSVSA-N
MW414.45 g/mol
LogP2.90
Rot. Bonds3

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione (PubChem CID 11122539) has the molecular formula C19H23FO7S and a molecular weight of 414.45 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione
PubChem CID11122539
Molecular FormulaC19H23FO7S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OC(=S)Oc3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C19H23FO7S/c1-18(2)21-9-12(25-18)13-14(15-16(23-13)27-19(3,4)26-15)24-17(28)22-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyFKOCZXXTRFFPPK-IBEHDNSVSA-N
XLogP2.90
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione (CID 11122539) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OC(=S)Oc3ccc(F)cc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione?
The InChIKey is FKOCZXXTRFFPPK-IBEHDNSVSA-N. The full InChI is InChI=1S/C19H23FO7S/c1-18(2)21-9-12(25-18)13-14(15-16(23-13)27-19(3,4)26-15)24-17(28)22-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione has a molecular weight of 414.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-(4-fluorophenoxy)methanethione is sourced from PubChem (CID 11122539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).