(4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane

C32H36O2S4 — CID 57327238

IUPAC(4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane
SMILESc1ccc(C2O[C@@H](CC3(c4ccccc4)SCCCS3)C[C@@H](CC3(c4ccccc4)SCCCS3)O2)cc1
InChIInChI=1S/C32H36O2S4/c1-4-12-25(13-5-1)30-33-28(23-31(35-18-10-19-36-31)26-14-6-2-7-15-26)22-29(34-30)24-32(37-20-11-21-38-32)27-16-8-3-9-17-27/h1-9,12-17,28-30H,10-11,18-24H2/t28-,29+,30?
InChIKeyOWDXSJVFXRRAFV-BWMKXQIXSA-N
MW580.91 g/mol
LogP9.09
Rot. Bonds7

About (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane

(4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane (PubChem CID 57327238) has the molecular formula C32H36O2S4 and a molecular weight of 580.91 g/mol. Its IUPAC name is (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane
PubChem CID57327238
Molecular FormulaC32H36O2S4
Molecular Weight580.91 g/mol
Exact Mass580.16
IUPAC Name(4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane
SMILESc1ccc(C2O[C@@H](CC3(c4ccccc4)SCCCS3)C[C@@H](CC3(c4ccccc4)SCCCS3)O2)cc1
InChIInChI=1S/C32H36O2S4/c1-4-12-25(13-5-1)30-33-28(23-31(35-18-10-19-36-31)26-14-6-2-7-15-26)22-29(34-30)24-32(37-20-11-21-38-32)27-16-8-3-9-17-27/h1-9,12-17,28-30H,10-11,18-24H2/t28-,29+,30?
InChIKeyOWDXSJVFXRRAFV-BWMKXQIXSA-N
XLogP9.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073
2-[Bis(ethylsulfanyl)methyl]-4,9-diphenyl-3,5,8,10-tetraoxabicyclo[4.4.0]decane
CID 301050
(8R,9S,10R)-9,10-bis(phenylmethoxy)-8-(phenylmethoxymethyl)-7-oxa-1,5-dithiaspiro[5.5]undecane
CID 11497329
(4S,5S,6R)-5-(1,3-dithian-2-yl)-2,2,4-trimethyl-6-phenyl-1,3-dioxane
CID 21600510
(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
CID 46218358
(6S,8aR)-6-ethylsulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134850478
(4S)-2-methoxy-6-[[(3S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 134865334
(2R,3S,4S,5R,6R)-2-ethylsulfanyl-3-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 134917019
2-[(2R,3R)-2-(trityloxymethyl)thietan-3-yl]oxyoxane
CID 134927771

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane?
The IUPAC name of (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane (CID 57327238) is (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane.
What is the SMILES notation for (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane?
The canonical SMILES for (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane is c1ccc(C2O[C@@H](CC3(c4ccccc4)SCCCS3)C[C@@H](CC3(c4ccccc4)SCCCS3)O2)cc1.
What is the InChIKey of (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane?
The InChIKey is OWDXSJVFXRRAFV-BWMKXQIXSA-N. The full InChI is InChI=1S/C32H36O2S4/c1-4-12-25(13-5-1)30-33-28(23-31(35-18-10-19-36-31)26-14-6-2-7-15-26)22-29(34-30)24-32(37-20-11-21-38-32)27-16-8-3-9-17-27/h1-9,12-17,28-30H,10-11,18-24H2/t28-,29+,30?.
What are the key properties of (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane?
(4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane has a molecular weight of 580.91 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-phenyl-4,6-bis[(2-phenyl-1,3-dithian-2-yl)methyl]-1,3-dioxane is sourced from PubChem (CID 57327238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).