1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one

C22H34O6S — CID 11339323

IUPAC1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one
SMILESC[C@@H](O)[C@H]1C[C@H](CCCC(=O)C(C)(C)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C22H34O6S/c1-16(23)19-14-17(27-22(4,5)28-19)10-9-13-20(24)21(2,3)15-29(25,26)18-11-7-6-8-12-18/h6-8,11-12,16-17,19,23H,9-10,13-15H2,1-5H3/t16-,17+,19-/m1/s1
InChIKeyMDYTUOXRJMBUOY-ZIFCJYIRSA-N
MW426.58 g/mol
LogP3.52
Rot. Bonds9

About 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one

1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one (PubChem CID 11339323) has the molecular formula C22H34O6S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one
PubChem CID11339323
Molecular FormulaC22H34O6S
Molecular Weight426.58 g/mol
Exact Mass426.21
IUPAC Name1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one
SMILESC[C@@H](O)[C@H]1C[C@H](CCCC(=O)C(C)(C)CS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C22H34O6S/c1-16(23)19-14-17(27-22(4,5)28-19)10-9-13-20(24)21(2,3)15-29(25,26)18-11-7-6-8-12-18/h6-8,11-12,16-17,19,23H,9-10,13-15H2,1-5H3/t16-,17+,19-/m1/s1
InChIKeyMDYTUOXRJMBUOY-ZIFCJYIRSA-N
XLogP3.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11155262
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(7S,9R,10R)-1-(benzenesulfonyl)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-2,2-dimethylundecan-3-one
CID 11479054
(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 134878945
1-[(2R,3R,4R,5S,6S)-2-(benzenesulfinyl)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]-2,2-dimethylpropan-1-one
CID 141881572
ethyl (1R,2S,4E,6E,10E,16S)-13-(benzenesulfonyl)-2,5,11,18,18-pentamethyl-14-oxo-17,19-dioxabicyclo[14.3.1]icosa-4,6,10-triene-2-carboxylate
CID 10008266
ethyl (2S,4E,6E,10E)-2-[(4R,6S)-6-[3-(benzenesulfonyl)-2-oxopropyl]-2,2-dimethyl-1,3-dioxan-4-yl]-12-hydroxy-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 10326088
(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one
CID 11024592
(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 11212482
2-(Benzenesulfonyl)-5-hydroxy-3-methylcyclopentadecan-1-one
CID 71414413
(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one
CID 100949000

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one?
The IUPAC name of 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one (CID 11339323) is 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one.
What is the SMILES notation for 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one?
The canonical SMILES for 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one is C[C@@H](O)[C@H]1C[C@H](CCCC(=O)C(C)(C)CS(=O)(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one?
The InChIKey is MDYTUOXRJMBUOY-ZIFCJYIRSA-N. The full InChI is InChI=1S/C22H34O6S/c1-16(23)19-14-17(27-22(4,5)28-19)10-9-13-20(24)21(2,3)15-29(25,26)18-11-7-6-8-12-18/h6-8,11-12,16-17,19,23H,9-10,13-15H2,1-5H3/t16-,17+,19-/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one?
1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one has a molecular weight of 426.58 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-[(4S,6R)-6-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethylhexan-3-one is sourced from PubChem (CID 11339323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).