(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one

C36H62O9SSi2 — CID 10908737

IUPAC(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1CC([C@H](OCOCC[Si](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c2ccccc2)=CC(=O)O1
InChIInChI=1S/C36H62O9SSi2/c1-26-30(44-36(7,8)43-26)23-28-21-27(22-31(37)42-28)32(41-25-40-19-20-47(9,10)11)33(45-48(12,13)34(2,3)4)35(5,6)24-46(38,39)29-17-15-14-16-18-29/h14-18,22,26,28,30,32-33H,19-21,23-25H2,1-13H3/t26-,28+,30-,32+,33-/m1/s1
InChIKeyGZIKEIVXYUWEMN-KIMUKROXSA-N
MW727.12 g/mol
LogP7.75
Rot. Bonds16

About (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one

(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one (PubChem CID 10908737) has the molecular formula C36H62O9SSi2 and a molecular weight of 727.12 g/mol. Its IUPAC name is (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one
PubChem CID10908737
Molecular FormulaC36H62O9SSi2
Molecular Weight727.12 g/mol
Exact Mass726.37
IUPAC Name(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one
SMILESC[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1CC([C@H](OCOCC[Si](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c2ccccc2)=CC(=O)O1
InChIInChI=1S/C36H62O9SSi2/c1-26-30(44-36(7,8)43-26)23-28-21-27(22-31(37)42-28)32(41-25-40-19-20-47(9,10)11)33(45-48(12,13)34(2,3)4)35(5,6)24-46(38,39)29-17-15-14-16-18-29/h14-18,22,26,28,30,32-33H,19-21,23-25H2,1-13H3/t26-,28+,30-,32+,33-/m1/s1
InChIKeyGZIKEIVXYUWEMN-KIMUKROXSA-N
XLogP7.75
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 57.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one (CID 10908737) is (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1CC([C@H](OCOCC[Si](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CS(=O)(=O)c2ccccc2)=CC(=O)O1.
What is the InChIKey of (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one?
The InChIKey is GZIKEIVXYUWEMN-KIMUKROXSA-N. The full InChI is InChI=1S/C36H62O9SSi2/c1-26-30(44-36(7,8)43-26)23-28-21-27(22-31(37)42-28)32(41-25-40-19-20-47(9,10)11)33(45-48(12,13)34(2,3)4)35(5,6)24-46(38,39)29-17-15-14-16-18-29/h14-18,22,26,28,30,32-33H,19-21,23-25H2,1-13H3/t26-,28+,30-,32+,33-/m1/s1.
What are the key properties of (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one?
(2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one has a molecular weight of 727.12 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1S,2S)-4-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1-(2-trimethylsilylethoxymethoxy)butyl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 10908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).