(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane

C18H26O3S2 — CID 117070787

IUPAC(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane
SMILESCOc1ccc(C2OCC[C@@H](C[C@@H](C)C3SCCCS3)O2)cc1
InChIInChI=1S/C18H26O3S2/c1-13(18-22-10-3-11-23-18)12-16-8-9-20-17(21-16)14-4-6-15(19-2)7-5-14/h4-7,13,16-18H,3,8-12H2,1-2H3/t13-,16+,17?/m1/s1
InChIKeyXYTNTSSIIVZIEO-WBTZKQGOSA-N
MW354.54 g/mol
LogP4.72
Rot. Bonds5

About (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane

(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane (PubChem CID 117070787) has the molecular formula C18H26O3S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane.

Molecular Properties

Compound Name(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane
PubChem CID117070787
Molecular FormulaC18H26O3S2
Molecular Weight354.54 g/mol
Exact Mass354.13
IUPAC Name(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane
SMILESCOc1ccc(C2OCC[C@@H](C[C@@H](C)C3SCCCS3)O2)cc1
InChIInChI=1S/C18H26O3S2/c1-13(18-22-10-3-11-23-18)12-16-8-9-20-17(21-16)14-4-6-15(19-2)7-5-14/h4-7,13,16-18H,3,8-12H2,1-2H3/t13-,16+,17?/m1/s1
InChIKeyXYTNTSSIIVZIEO-WBTZKQGOSA-N
XLogP4.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane?
The IUPAC name of (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane (CID 117070787) is (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane.
What is the SMILES notation for (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane?
The canonical SMILES for (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane is COc1ccc(C2OCC[C@@H](C[C@@H](C)C3SCCCS3)O2)cc1.
What is the InChIKey of (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane?
The InChIKey is XYTNTSSIIVZIEO-WBTZKQGOSA-N. The full InChI is InChI=1S/C18H26O3S2/c1-13(18-22-10-3-11-23-18)12-16-8-9-20-17(21-16)14-4-6-15(19-2)7-5-14/h4-7,13,16-18H,3,8-12H2,1-2H3/t13-,16+,17?/m1/s1.
What are the key properties of (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane?
(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane has a molecular weight of 354.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane is sourced from PubChem (CID 117070787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).