(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol

C15H28O3S2 — CID 134937597

IUPAC(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
SMILESC[C@@H]([C@H](O)[C@@H](C)C1SCCCS1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C15H28O3S2/c1-9(13-11(3)17-15(4,5)18-13)12(16)10(2)14-19-7-6-8-20-14/h9-14,16H,6-8H2,1-5H3/t9-,10+,11+,12-,13+/m0/s1
InChIKeyLTJCGMLCBCJQHL-CKIKVBCHSA-N
MW320.52 g/mol
LogP3.36
Rot. Bonds4

About (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol

(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol (PubChem CID 134937597) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
PubChem CID134937597
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
SMILESC[C@@H]([C@H](O)[C@@H](C)C1SCCCS1)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C15H28O3S2/c1-9(13-11(3)17-15(4,5)18-13)12(16)10(2)14-19-7-6-8-20-14/h9-14,16H,6-8H2,1-5H3/t9-,10+,11+,12-,13+/m0/s1
InChIKeyLTJCGMLCBCJQHL-CKIKVBCHSA-N
XLogP3.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol with MolForge

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Related Compounds

(2R,3S,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)pentan-3-ol
CID 13874752
(2R,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 14138664
(2S)-2-[(5R)-5-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 134874881
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937587
(2S,3R,4S)-3-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937721
2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 134938164
(2S,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134938232
2-[(2R,4S)-5-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-2-methyl-1,3-dioxolane
CID 138976453
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
CID 134350721

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol?
The IUPAC name of (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol (CID 134937597) is (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol.
What is the SMILES notation for (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol?
The canonical SMILES for (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol is C[C@@H]([C@H](O)[C@@H](C)C1SCCCS1)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol?
The InChIKey is LTJCGMLCBCJQHL-CKIKVBCHSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-9(13-11(3)17-15(4,5)18-13)12(16)10(2)14-19-7-6-8-20-14/h9-14,16H,6-8H2,1-5H3/t9-,10+,11+,12-,13+/m0/s1.
What are the key properties of (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol?
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol has a molecular weight of 320.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol is sourced from PubChem (CID 134937597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).