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

C41H50O9SSi — CID 11061636

IUPAC2-(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
SMILESCOC(CC(C(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C41H50O9SSi/c1-39(2,3)52(32-25-17-11-18-26-32,33-27-19-12-20-28-33)50-36(30-21-13-9-14-22-30)38-37(48-40(4,5)49-38)35(42)34(29-41(45-6,46-7)47-8)51(43,44)31-23-15-10-16-24-31/h9-28,34,36-38H,29H2,1-8H3/t34?,36-,37+,38+/m0/s1
InChIKeyZUISVLCVDQYLNE-IJHHESBISA-N
MW747.00 g/mol
LogP6.22
Rot. Bonds15

About 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

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 (PubChem CID 11061636) has the molecular formula C41H50O9SSi and a molecular weight of 747.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID11061636
Molecular FormulaC41H50O9SSi
Molecular Weight747.00 g/mol
Exact Mass746.29
IUPAC Name2-(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
SMILESCOC(CC(C(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C41H50O9SSi/c1-39(2,3)52(32-25-17-11-18-26-32,33-27-19-12-20-28-33)50-36(30-21-13-9-14-22-30)38-37(48-40(4,5)49-38)35(42)34(29-41(45-6,46-7)47-8)51(43,44)31-23-15-10-16-24-31/h9-28,34,36-38H,29H2,1-8H3/t34?,36-,37+,38+/m0/s1
InChIKeyZUISVLCVDQYLNE-IJHHESBISA-N
XLogP6.22
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.00
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(4R,5S)-5-[(R)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enoate
CID 135014739
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11072519
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 10983727
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(4S,5R,6R)-4-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]-2,2-dimethyl-6-[(S)-phenyl-tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-5-ol
CID 11216240
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(CC(C(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC.
What is the InChIKey of 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?
The InChIKey is ZUISVLCVDQYLNE-IJHHESBISA-N. The full InChI is InChI=1S/C41H50O9SSi/c1-39(2,3)52(32-25-17-11-18-26-32,33-27-19-12-20-28-33)50-36(30-21-13-9-14-22-30)38-37(48-40(4,5)49-38)35(42)34(29-41(45-6,46-7)47-8)51(43,44)31-23-15-10-16-24-31/h9-28,34,36-38H,29H2,1-8H3/t34?,36-,37+,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 747.00 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11061636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).