(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one

C36H56O9SSi — CID 10930488

IUPAC(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@H](CC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C36H56O9SSi/c1-26-31(44-36(7,8)43-26)22-28(42-25-41-23-27-17-13-11-14-18-27)21-30(37)32(38)33(45-47(9,10)34(2,3)4)35(5,6)24-46(39,40)29-19-15-12-16-20-29/h11-20,26,28,31-33,38H,21-25H2,1-10H3/t26-,28+,31-,32+,33-/m1/s1
InChIKeyYUEZNARUZCOLPH-RZGDSXAKSA-N
MW692.99 g/mol
LogP6.69
Rot. Bonds17

About (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one

(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one (PubChem CID 10930488) has the molecular formula C36H56O9SSi and a molecular weight of 692.99 g/mol. Its IUPAC name is (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one.

Molecular Properties

Compound Name(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one
PubChem CID10930488
Molecular FormulaC36H56O9SSi
Molecular Weight692.99 g/mol
Exact Mass692.34
IUPAC Name(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@H](CC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c1ccccc1)OCOCc1ccccc1
InChIInChI=1S/C36H56O9SSi/c1-26-31(44-36(7,8)43-26)22-28(42-25-41-23-27-17-13-11-14-18-27)21-30(37)32(38)33(45-47(9,10)34(2,3)4)35(5,6)24-46(39,40)29-19-15-12-16-20-29/h11-20,26,28,31-33,38H,21-25H2,1-10H3/t26-,28+,31-,32+,33-/m1/s1
InChIKeyYUEZNARUZCOLPH-RZGDSXAKSA-N
XLogP6.69
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,5E,6S,7R)-1-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2,2-dimethyl-7-(phenylmethoxymethoxy)-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-3-one
CID 139249786
(1S)-4-(benzenesulfonyl)-1-[(2R,4R,6S)-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one
CID 139249860
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 10995735
2-(benzenesulfonyl)-1-[(4S,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-one
CID 11061636
(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trimethoxybutan-1-ol
CID 11072229
methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11114443
1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one
CID 11170439
(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
CID 11228300
(1R)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypentyl]-1,3-dioxolan-4-yl]pentan-1-ol
CID 11767387
(4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one
CID 11768065
methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate
CID 23631299
(4R,5R)-6-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]-5-hydroxy-2,2-dimethyl-1,4-bis(phenylmethoxy)hexan-3-one
CID 54768618

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one?
The IUPAC name of (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one (CID 10930488) is (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one.
What is the SMILES notation for (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one?
The canonical SMILES for (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@H](CC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c1ccccc1)OCOCc1ccccc1.
What is the InChIKey of (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one?
The InChIKey is YUEZNARUZCOLPH-RZGDSXAKSA-N. The full InChI is InChI=1S/C36H56O9SSi/c1-26-31(44-36(7,8)43-26)22-28(42-25-41-23-27-17-13-11-14-18-27)21-30(37)32(38)33(45-47(9,10)34(2,3)4)35(5,6)24-46(39,40)29-19-15-12-16-20-29/h11-20,26,28,31-33,38H,21-25H2,1-10H3/t26-,28+,31-,32+,33-/m1/s1.
What are the key properties of (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one?
(2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one has a molecular weight of 692.99 g/mol, XLogP of 6.69, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7,7-dimethyl-2-(phenylmethoxymethoxy)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]octan-4-one is sourced from PubChem (CID 10930488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).