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

C45H84O10Si3 — CID 11434437

IUPAC2-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
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)C1
InChIInChI=1S/C45H84O10Si3/c1-41(2,3)57(15,16)54-36(28-40(46)51-24-25-56(12,13)14)26-35-27-39(55-58(17,18)42(4,5)6)43(7,8)45(49-11,53-35)31-37-29-44(47-9,48-10)30-38(52-37)33-50-32-34-22-20-19-21-23-34/h19-23,35-39H,24-33H2,1-18H3/t35-,36-,37+,38-,39+,45+/m1/s1
InChIKeyGUGJJQZRBWJICU-NUKSQAQRSA-N
MW869.41 g/mol
LogP10.73
Rot. Bonds20

About 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

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 (PubChem CID 11434437) has the molecular formula C45H84O10Si3 and a molecular weight of 869.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID11434437
Molecular FormulaC45H84O10Si3
Molecular Weight869.41 g/mol
Exact Mass868.54
IUPAC Name2-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
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)C1
InChIInChI=1S/C45H84O10Si3/c1-41(2,3)57(15,16)54-36(28-40(46)51-24-25-56(12,13)14)26-35-27-39(55-58(17,18)42(4,5)6)43(7,8)45(49-11,53-35)31-37-29-44(47-9,48-10)30-38(52-37)33-50-32-34-22-20-19-21-23-34/h19-23,35-39H,24-33H2,1-18H3/t35-,36-,37+,38-,39+,45+/m1/s1
InChIKeyGUGJJQZRBWJICU-NUKSQAQRSA-N
XLogP10.73
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.41
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-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 with MolForge

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Related Compounds

methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(2S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methoxy-3,3-dimethyl-4-phenylmethoxyoxan-2-yl]methyl]oxan-4-ylidene]acetate
CID 11479981
prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate
CID 53473783
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 10875774
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one
CID 11331401
(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974176
methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
CID 11966508
methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 15605791
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
phenyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyoct-7-enoate
CID 24997824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(OC)C[C@H](COCc2ccccc2)O[C@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)C1.
What is the InChIKey of 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?
The InChIKey is GUGJJQZRBWJICU-NUKSQAQRSA-N. The full InChI is InChI=1S/C45H84O10Si3/c1-41(2,3)57(15,16)54-36(28-40(46)51-24-25-56(12,13)14)26-35-27-39(55-58(17,18)42(4,5)6)43(7,8)45(49-11,53-35)31-37-29-44(47-9,48-10)30-38(52-37)33-50-32-34-22-20-19-21-23-34/h19-23,35-39H,24-33H2,1-18H3/t35-,36-,37+,38-,39+,45+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 869.41 g/mol, XLogP of 10.73, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11434437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).