[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol

C18H28O4S2 — CID 44588382

IUPAC[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
SMILESCCO[C@H]1[C@@H](CO)O[C@@H](c2ccccc2)O[C@H]1C(SCC)SCC
InChIInChI=1S/C18H28O4S2/c1-4-20-15-14(12-19)21-17(13-10-8-7-9-11-13)22-16(15)18(23-5-2)24-6-3/h7-11,14-19H,4-6,12H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeySYSHNFYXYYAEBN-YYIAUSFCSA-N
MW372.55 g/mol
LogP3.70
Rot. Bonds9

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

[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol (PubChem CID 44588382) has the molecular formula C18H28O4S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
PubChem CID44588382
Molecular FormulaC18H28O4S2
Molecular Weight372.55 g/mol
Exact Mass372.14
IUPAC Name[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
SMILESCCO[C@H]1[C@@H](CO)O[C@@H](c2ccccc2)O[C@H]1C(SCC)SCC
InChIInChI=1S/C18H28O4S2/c1-4-20-15-14(12-19)21-17(13-10-8-7-9-11-13)22-16(15)18(23-5-2)24-6-3/h7-11,14-19H,4-6,12H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeySYSHNFYXYYAEBN-YYIAUSFCSA-N
XLogP3.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
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)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
The IUPAC name of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol (CID 44588382) is [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol.
What is the SMILES notation for [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
The canonical SMILES for [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol is CCO[C@H]1[C@@H](CO)O[C@@H](c2ccccc2)O[C@H]1C(SCC)SCC.
What is the InChIKey of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
The InChIKey is SYSHNFYXYYAEBN-YYIAUSFCSA-N. The full InChI is InChI=1S/C18H28O4S2/c1-4-20-15-14(12-19)21-17(13-10-8-7-9-11-13)22-16(15)18(23-5-2)24-6-3/h7-11,14-19H,4-6,12H2,1-3H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol has a molecular weight of 372.55 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol is sourced from PubChem (CID 44588382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).