2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate

C41H74O9S2Si2 — CID 11445814

IUPAC2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](C[C@H](O)C[C@@H](O)CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/C41H74O9S2Si2/c1-38(2,3)54(11,12)50-36(24-32(42)23-33(43)25-37(44)48-19-22-53(8,9)10)39(4,5)41(51-20-16-21-52-41)28-34-26-40(45-6,46-7)27-35(49-34)30-47-29-31-17-14-13-15-18-31/h13-15,17-18,32-36,42-43H,16,19-30H2,1-12H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyOTPUPFYQVXLUGZ-GJXDWMKPSA-N
MW831.34 g/mol
LogP8.89
Rot. Bonds21

About 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate

2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate (PubChem CID 11445814) has the molecular formula C41H74O9S2Si2 and a molecular weight of 831.34 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
PubChem CID11445814
Molecular FormulaC41H74O9S2Si2
Molecular Weight831.34 g/mol
Exact Mass830.43
IUPAC Name2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](C[C@H](O)C[C@@H](O)CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/C41H74O9S2Si2/c1-38(2,3)54(11,12)50-36(24-32(42)23-33(43)25-37(44)48-19-22-53(8,9)10)39(4,5)41(51-20-16-21-52-41)28-34-26-40(45-6,46-7)27-35(49-34)30-47-29-31-17-14-13-15-18-31/h13-15,17-18,32-36,42-43H,16,19-30H2,1-12H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyOTPUPFYQVXLUGZ-GJXDWMKPSA-N
XLogP8.89
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.34
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate with MolForge

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437
(3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoic acid
CID 101395989
(2S)-1-[2-[[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]propan-2-ol
CID 134874922
(2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methoxyoxane-3-carboxylic acid
CID 134916612
(4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one
CID 134922414
[(2R,3S,4S,5R,6S,7S)-1-[2-[(2R,3S)-4-[(2S,6R)-6-[(E,2S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylhex-4-enyl]-3,6-dihydro-2H-pyran-2-yl]-3-methoxybutan-2-yl]-1,3-dithian-2-yl]-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-9-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,5,7-trimethylnonan-4-yl] benzoate
CID 134936366
methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
CID 134941382
(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
CID 135017917
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-1-ol
CID 139057662
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-1-ol
CID 139057663

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate?
The IUPAC name of 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate (CID 11445814) is 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate.
What is the SMILES notation for 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate?
The canonical SMILES for 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate is COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](C[C@H](O)C[C@@H](O)CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.
What is the InChIKey of 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate?
The InChIKey is OTPUPFYQVXLUGZ-GJXDWMKPSA-N. The full InChI is InChI=1S/C41H74O9S2Si2/c1-38(2,3)54(11,12)50-36(24-32(42)23-33(43)25-37(44)48-19-22-53(8,9)10)39(4,5)41(51-20-16-21-52-41)28-34-26-40(45-6,46-7)27-35(49-34)30-47-29-31-17-14-13-15-18-31/h13-15,17-18,32-36,42-43H,16,19-30H2,1-12H3/t32-,33-,34+,35-,36+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate?
2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate has a molecular weight of 831.34 g/mol, XLogP of 8.89, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate is sourced from PubChem (CID 11445814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).