2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate

C43H70O8SSi2 — CID 11468468

IUPAC2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCOCCOCO[C@H]1[C@@H](C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)CS[C@@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C43H70O8SSi2/c1-41(2,3)40(44)47-24-23-38-39(48-31-46-26-25-45-10)32(30-52-38)27-36-37(51-53(11,12)42(4,5)6)28-33(50-36)29-49-54(43(7,8)9,34-19-15-13-16-20-34)35-21-17-14-18-22-35/h13-22,32-33,36-39H,23-31H2,1-12H3/t32-,33-,36+,37+,38+,39-/m0/s1
InChIKeyMFGFADXWYNMEMJ-NNJDWGGXSA-N
MW803.26 g/mol
LogP8.22
Rot. Bonds18

About 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 11468468) has the molecular formula C43H70O8SSi2 and a molecular weight of 803.26 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID11468468
Molecular FormulaC43H70O8SSi2
Molecular Weight803.26 g/mol
Exact Mass802.43
IUPAC Name2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCOCCOCO[C@H]1[C@@H](C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)CS[C@@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C43H70O8SSi2/c1-41(2,3)40(44)47-24-23-38-39(48-31-46-26-25-45-10)32(30-52-38)27-36-37(51-53(11,12)42(4,5)6)28-33(50-36)29-49-54(43(7,8)9,34-19-15-13-16-20-34)35-21-17-14-18-22-35/h13-22,32-33,36-39H,23-31H2,1-12H3/t32-,33-,36+,37+,38+,39-/m0/s1
InChIKeyMFGFADXWYNMEMJ-NNJDWGGXSA-N
XLogP8.22
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.26
LogP ≤ 58.22
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'}

Analyze 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[2-[(2R)-1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11216757
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 178184716
[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate
CID 10963610
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-6-ethylsulfanyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]hexan-2-yl] acetate
CID 10975001
[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R,5S)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate
CID 11039842
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]propan-1-one
CID 11158804
2-[(2R,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-oxothiolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 11170030
[(4R,5S,6R)-6-[(1S)-1-[2-[(2R,3S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhexyl]-1,3-dithian-2-yl]ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy-tert-butyl-diphenylsilane
CID 11297546
[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11309325
[(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate
CID 11378102
[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-5-methoxyoxolan-2-yl]-4-hydroxybutyl] 2,2-dimethylpropanoate
CID 11767742
2-[(2S,3R,5R)-5-[(E,1S,2R,6R,7S,10S,12S)-9-(benzenesulfonyl)-1,2,7-tris[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5R)-5-[(1R,2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-methylidene-1-triethylsilyloxyundeca-2,4-dienyl]oxolan-2-yl]-12-(1-ethoxyethoxy)-5,6,10-trimethyl-3-methylidenetridec-4-enyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 72197760

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 11468468) is 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate is COCCOCO[C@H]1[C@@H](C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](C)(C)C(C)(C)C)CS[C@@H]1CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is MFGFADXWYNMEMJ-NNJDWGGXSA-N. The full InChI is InChI=1S/C43H70O8SSi2/c1-41(2,3)40(44)47-24-23-38-39(48-31-46-26-25-45-10)32(30-52-38)27-36-37(51-53(11,12)42(4,5)6)28-33(50-36)29-49-54(43(7,8)9,34-19-15-13-16-20-34)35-21-17-14-18-22-35/h13-22,32-33,36-39H,23-31H2,1-12H3/t32-,33-,36+,37+,38+,39-/m0/s1.
What are the key properties of 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 803.26 g/mol, XLogP of 8.22, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-4-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-3-(2-methoxyethoxymethoxy)thiolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11468468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).