(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran

C16H25F3O5S2 — CID 10645702

IUPAC(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
SMILESCSC1(SC)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C16H25F3O5S2/c1-13(2)20-7-8(21-13)9-10-11(23-14(3,4)22-10)12(15(17,18)19)16(24-9,25-5)26-6/h8-12H,7H2,1-6H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyWBDMJVIDTLDJLF-GCHJQGSQSA-N
MW418.50 g/mol
LogP3.62
Rot. Bonds3

About (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran

(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran (PubChem CID 10645702) has the molecular formula C16H25F3O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
PubChem CID10645702
Molecular FormulaC16H25F3O5S2
Molecular Weight418.50 g/mol
Exact Mass418.11
IUPAC Name(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
SMILESCSC1(SC)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C16H25F3O5S2/c1-13(2)20-7-8(21-13)9-10-11(23-14(3,4)22-10)12(15(17,18)19)16(24-9,25-5)26-6/h8-12H,7H2,1-6H3/t8-,9-,10+,11+,12+/m1/s1
InChIKeyWBDMJVIDTLDJLF-GCHJQGSQSA-N
XLogP3.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran (CID 10645702) is (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran is CSC1(SC)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(F)(F)F.
What is the InChIKey of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is WBDMJVIDTLDJLF-GCHJQGSQSA-N. The full InChI is InChI=1S/C16H25F3O5S2/c1-13(2)20-7-8(21-13)9-10-11(23-14(3,4)22-10)12(15(17,18)19)16(24-9,25-5)26-6/h8-12H,7H2,1-6H3/t8-,9-,10+,11+,12+/m1/s1.
What are the key properties of (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
(3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 418.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-7-(trifluoromethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 10645702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).