[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

C12H16O6S — CID 89332534

IUPAC[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESCC[C@@H]1OC(c2ccccc2)OC[C@H]1OS(=O)(=O)O
InChIInChI=1S/C12H16O6S/c1-2-10-11(18-19(13,14)15)8-16-12(17-10)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3,(H,13,14,15)/t10-,11+,12?/m0/s1
InChIKeyDWELVYBMAPDCEV-WIKAKEFZSA-N
MW288.32 g/mol
LogP1.70
Rot. Bonds4

About [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 89332534) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID89332534
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESCC[C@@H]1OC(c2ccccc2)OC[C@H]1OS(=O)(=O)O
InChIInChI=1S/C12H16O6S/c1-2-10-11(18-19(13,14)15)8-16-12(17-10)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3,(H,13,14,15)/t10-,11+,12?/m0/s1
InChIKeyDWELVYBMAPDCEV-WIKAKEFZSA-N
XLogP1.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(4S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)selenan-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 140510010
[(4S,5S)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994419
[(4R,5R)-2-phenyl-4-[[(3R,5S)-3,4,5-tris(phenylmethoxy)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994431
(4-butyl-2-phenyl-1,3-dioxan-5-yl) methanesulfonate
CID 134389517
[(4R,5R)-2-phenyl-4-[[(2R,3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-1,3-dioxan-5-yl] hydrogen sulfate
CID 59994421
[(2R,4S,5R)-2-phenyl-5-triethylsilyloxy-1,3-dioxan-4-yl]methanol
CID 102054254
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 58061976
[(4S)-4-[[(2S,3S,4S,5R)-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 58747698
[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 134881901
[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate
CID 102078206
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
CID 11811274

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (CID 89332534) is [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is CC[C@@H]1OC(c2ccccc2)OC[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is DWELVYBMAPDCEV-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H16O6S/c1-2-10-11(18-19(13,14)15)8-16-12(17-10)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3,(H,13,14,15)/t10-,11+,12?/m0/s1.
What are the key properties of [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 288.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 89332534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).