5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C20H25F3O6S — CID 138563730

IUPAC5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)OC2OC([C@H]3COC(C)(C)O3)C(C[S@@](=O)c3ccc(C(F)(F)F)cc3)C2O1
InChIInChI=1S/C20H25F3O6S/c1-18(2)25-9-14(27-18)15-13(16-17(26-15)29-19(3,4)28-16)10-30(24)12-7-5-11(6-8-12)20(21,22)23/h5-8,13-17H,9-10H2,1-4H3/t13?,14-,15?,16?,17?,30-/m1/s1
InChIKeyAQIHSYYVSXGRME-XZAKFNHXSA-N
MW450.48 g/mol
LogP3.46
Rot. Bonds4

About 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 138563730) has the molecular formula C20H25F3O6S and a molecular weight of 450.48 g/mol. Its IUPAC name is 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID138563730
Molecular FormulaC20H25F3O6S
Molecular Weight450.48 g/mol
Exact Mass450.13
IUPAC Name5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)OC2OC([C@H]3COC(C)(C)O3)C(C[S@@](=O)c3ccc(C(F)(F)F)cc3)C2O1
InChIInChI=1S/C20H25F3O6S/c1-18(2)25-9-14(27-18)15-13(16-17(26-15)29-19(3,4)28-16)10-30(24)12-7-5-11(6-8-12)20(21,22)23/h5-8,13-17H,9-10H2,1-4H3/t13?,14-,15?,16?,17?,30-/m1/s1
InChIKeyAQIHSYYVSXGRME-XZAKFNHXSA-N
XLogP3.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 138563730) is 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)OC2OC([C@H]3COC(C)(C)O3)C(C[S@@](=O)c3ccc(C(F)(F)F)cc3)C2O1.
What is the InChIKey of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is AQIHSYYVSXGRME-XZAKFNHXSA-N. The full InChI is InChI=1S/C20H25F3O6S/c1-18(2)25-9-14(27-18)15-13(16-17(26-15)29-19(3,4)28-16)10-30(24)12-7-5-11(6-8-12)20(21,22)23/h5-8,13-17H,9-10H2,1-4H3/t13?,14-,15?,16?,17?,30-/m1/s1.
What are the key properties of 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 450.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(R)-[4-(trifluoromethyl)phenyl]sulfinyl]methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 138563730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).