(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane

C23H30O4S — CID 10573188

IUPAC(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane
SMILESCC1(C)O[C@H](CCS(=O)c2ccccc2)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C23H30O4S/c1-23(2)26-20(13-15-25-18-19-9-5-3-6-10-19)17-21(27-23)14-16-28(24)22-11-7-4-8-12-22/h3-12,20-21H,13-18H2,1-2H3/t20-,21+,28?/m0/s1
InChIKeyFHUPRIYMSLHFME-PBJGFXAXSA-N
MW402.56 g/mol
LogP4.70
Rot. Bonds9

About (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane

(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane (PubChem CID 10573188) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane
PubChem CID10573188
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane
SMILESCC1(C)O[C@H](CCS(=O)c2ccccc2)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C23H30O4S/c1-23(2)26-20(13-15-25-18-19-9-5-3-6-10-19)17-21(27-23)14-16-28(24)22-11-7-4-8-12-22/h3-12,20-21H,13-18H2,1-2H3/t20-,21+,28?/m0/s1
InChIKeyFHUPRIYMSLHFME-PBJGFXAXSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
{[2-(Benzenesulfinyl)ethoxy]methyl}benzene
CID 12338420
2-(Benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14017982
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
1-[(2S)-3,3-difluoro-2-phenylmethoxybutyl]sulfinyl-4-methylbenzene
CID 101624773
1-Tetrahydropyranyloxy-1-[2-(4-fluorophenylthio)phenyl]prop-2-ene
CID 53688373
(5E)-2-fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane
CID 58784428
2-Fluoro-5-[hydroperoxy(phenyl)methylidene]-4-methoxy-6-methyl-3-phenylsulfanyloxane
CID 72422993
(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90401995
(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90443541

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane?
The IUPAC name of (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane (CID 10573188) is (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane.
What is the SMILES notation for (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane?
The canonical SMILES for (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane is CC1(C)O[C@H](CCS(=O)c2ccccc2)C[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane?
The InChIKey is FHUPRIYMSLHFME-PBJGFXAXSA-N. The full InChI is InChI=1S/C23H30O4S/c1-23(2)26-20(13-15-25-18-19-9-5-3-6-10-19)17-21(27-23)14-16-28(24)22-11-7-4-8-12-22/h3-12,20-21H,13-18H2,1-2H3/t20-,21+,28?/m0/s1.
What are the key properties of (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane?
(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane has a molecular weight of 402.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane is sourced from PubChem (CID 10573188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).