(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol

C19H28O3S2 — CID 11176119

IUPAC(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol
SMILESC[C@H]([C@H]1OC(C)(C)O[C@@H]1c1ccccc1)[C@@H](O)CC1SCCCS1
InChIInChI=1S/C19H28O3S2/c1-13(15(20)12-16-23-10-7-11-24-16)17-18(22-19(2,3)21-17)14-8-5-4-6-9-14/h4-6,8-9,13,15-18,20H,7,10-12H2,1-3H3/t13-,15-,17+,18+/m0/s1
InChIKeyGXEFLQZTKQNESN-OXXUSNJHSA-N
MW368.56 g/mol
LogP4.46
Rot. Bonds5

About (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol

(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol (PubChem CID 11176119) has the molecular formula C19H28O3S2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol
PubChem CID11176119
Molecular FormulaC19H28O3S2
Molecular Weight368.56 g/mol
Exact Mass368.15
IUPAC Name(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol
SMILESC[C@H]([C@H]1OC(C)(C)O[C@@H]1c1ccccc1)[C@@H](O)CC1SCCCS1
InChIInChI=1S/C19H28O3S2/c1-13(15(20)12-16-23-10-7-11-24-16)17-18(22-19(2,3)21-17)14-8-5-4-6-9-14/h4-6,8-9,13,15-18,20H,7,10-12H2,1-3H3/t13-,15-,17+,18+/m0/s1
InChIKeyGXEFLQZTKQNESN-OXXUSNJHSA-N
XLogP4.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
{2-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxathiolan-5-yl}methanol
CID 212624
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86342872
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343061
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[2-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343067
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(3-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343253
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343259
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(4-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343450
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343456
1-(1,3-Dithiolan-2-yl)-4-trityloxybutane-2,3-diol
CID 265955

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol?
The IUPAC name of (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol (CID 11176119) is (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol?
The canonical SMILES for (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol is C[C@H]([C@H]1OC(C)(C)O[C@@H]1c1ccccc1)[C@@H](O)CC1SCCCS1.
What is the InChIKey of (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol?
The InChIKey is GXEFLQZTKQNESN-OXXUSNJHSA-N. The full InChI is InChI=1S/C19H28O3S2/c1-13(15(20)12-16-23-10-7-11-24-16)17-18(22-19(2,3)21-17)14-8-5-4-6-9-14/h4-6,8-9,13,15-18,20H,7,10-12H2,1-3H3/t13-,15-,17+,18+/m0/s1.
What are the key properties of (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol?
(2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol has a molecular weight of 368.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-1-(1,3-dithian-2-yl)butan-2-ol is sourced from PubChem (CID 11176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).