(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol

C16H24O4S2 — CID 25178781

IUPAC(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
SMILESCCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C16H24O4S2/c1-3-21-16(22-4-2)14-13(18)12(10-17)19-15(20-14)11-8-6-5-7-9-11/h5-9,12-18H,3-4,10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyVOZMUPPJOWINOC-LXTVHRRPSA-N
MW344.50 g/mol
LogP2.65
Rot. Bonds7

About (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol

(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol (PubChem CID 25178781) has the molecular formula C16H24O4S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
PubChem CID25178781
Molecular FormulaC16H24O4S2
Molecular Weight344.50 g/mol
Exact Mass344.11
IUPAC Name(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
SMILESCCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1O
InChIInChI=1S/C16H24O4S2/c1-3-21-16(22-4-2)14-13(18)12(10-17)19-15(20-14)11-8-6-5-7-9-11/h5-9,12-18H,3-4,10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyVOZMUPPJOWINOC-LXTVHRRPSA-N
XLogP2.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol (CID 25178781) is (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol is CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1O.
What is the InChIKey of (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is VOZMUPPJOWINOC-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H24O4S2/c1-3-21-16(22-4-2)14-13(18)12(10-17)19-15(20-14)11-8-6-5-7-9-11/h5-9,12-18H,3-4,10H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol?
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 344.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 25178781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).