2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate

C18H26O6S — CID 10915638

IUPAC2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1OC(C)(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C18H26O6S/c1-13-16(10-11-22-14(2)19)23-18(3,4)24-17(13)12-25(20,21)15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3/t13-,16+,17-/m1/s1
InChIKeyVKNNZNYWAZAKSY-XOKHGSTOSA-N
MW370.47 g/mol
LogP2.57
Rot. Bonds6

About 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate

2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate (PubChem CID 10915638) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate
PubChem CID10915638
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1OC(C)(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C18H26O6S/c1-13-16(10-11-22-14(2)19)23-18(3,4)24-17(13)12-25(20,21)15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3/t13-,16+,17-/m1/s1
InChIKeyVKNNZNYWAZAKSY-XOKHGSTOSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate with MolForge

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Related Compounds

beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145129074
[(3R,5S,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 173946115
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-6-(phenylsulfinyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 10095569
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(benzenesulfonyl)oxan-2-yl]methyl acetate
CID 11038039

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate?
The IUPAC name of 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate (CID 10915638) is 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate?
The canonical SMILES for 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate is CC(=O)OCC[C@@H]1OC(C)(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate?
The InChIKey is VKNNZNYWAZAKSY-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H26O6S/c1-13-16(10-11-22-14(2)19)23-18(3,4)24-17(13)12-25(20,21)15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3/t13-,16+,17-/m1/s1.
What are the key properties of 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate?
2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate has a molecular weight of 370.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate is sourced from PubChem (CID 10915638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).