(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one

C22H34O6S — CID 11212482

IUPAC(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O6S/c1-16-19(28-22(4,5)27-16)14-17(23)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
InChIKeyXCOSEJHEILRHCV-ZIFCJYIRSA-N
MW426.58 g/mol
LogP3.52
Rot. Bonds10

About (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one

(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one (PubChem CID 11212482) has the molecular formula C22H34O6S and a molecular weight of 426.58 g/mol. Its IUPAC name is (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one.

Molecular Properties

Compound Name(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
PubChem CID11212482
Molecular FormulaC22H34O6S
Molecular Weight426.58 g/mol
Exact Mass426.21
IUPAC Name(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H34O6S/c1-16-19(28-22(4,5)27-16)14-17(23)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
InChIKeyXCOSEJHEILRHCV-ZIFCJYIRSA-N
XLogP3.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
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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Frequently Asked Questions

What is the IUPAC name of (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
The IUPAC name of (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) is (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one.
What is the SMILES notation for (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
The canonical SMILES for (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
The InChIKey is XCOSEJHEILRHCV-ZIFCJYIRSA-N. The full InChI is InChI=1S/C22H34O6S/c1-16-19(28-22(4,5)27-16)14-17(23)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 (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one?
(7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one has a molecular weight of 426.58 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(benzenesulfonyl)-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one is sourced from PubChem (CID 11212482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).