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

C17H25F3O5S2 — CID 10502754

IUPAC(3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC3(SCCCS3)[C@H](C(F)(F)F)[C@H]2O1
InChIInChI=1S/C17H25F3O5S2/c1-14(2)21-8-9(22-14)10-11-12(24-15(3,4)23-11)13(16(18,19)20)17(25-10)26-6-5-7-27-17/h9-13H,5-8H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyBGZWRKYPBQUUKJ-BNDIWNMDSA-N
MW430.51 g/mol
LogP3.76
Rot. Bonds1

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

(3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (PubChem CID 10502754) has the molecular formula C17H25F3O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].

Molecular Properties

Compound Name(3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
PubChem CID10502754
Molecular FormulaC17H25F3O5S2
Molecular Weight430.51 g/mol
Exact Mass430.11
IUPAC Name(3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC3(SCCCS3)[C@H](C(F)(F)F)[C@H]2O1
InChIInChI=1S/C17H25F3O5S2/c1-14(2)21-8-9(22-14)10-11-12(24-15(3,4)23-11)13(16(18,19)20)17(25-10)26-6-5-7-27-17/h9-13H,5-8H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyBGZWRKYPBQUUKJ-BNDIWNMDSA-N
XLogP3.76
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-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 (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The IUPAC name of (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (CID 10502754) is (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].
What is the SMILES notation for (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The canonical SMILES for (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC3(SCCCS3)[C@H](C(F)(F)F)[C@H]2O1.
What is the InChIKey of (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The InChIKey is BGZWRKYPBQUUKJ-BNDIWNMDSA-N. The full InChI is InChI=1S/C17H25F3O5S2/c1-14(2)21-8-9(22-14)10-11-12(24-15(3,4)23-11)13(16(18,19)20)17(25-10)26-6-5-7-27-17/h9-13H,5-8H2,1-4H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
(3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] has a molecular weight of 430.51 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,7'S,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-7'-(trifluoromethyl)spiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is sourced from PubChem (CID 10502754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).