methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate

C46H68O20Si — CID 100921992

IUPACmethyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)CCC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C46H68O20Si/c1-26(49)20-21-33(51)64-40-31(25-60-67(46(2,3)4,27-15-9-6-10-16-27)28-17-11-7-12-18-28)63-45(59-22-14-8-13-19-32(50)58-5)42(66-44-39(57)37(55)35(53)30(24-48)62-44)41(40)65-43-38(56)36(54)34(52)29(23-47)61-43/h6-7,9-12,15-18,29-31,34-45,47-48,52-57H,8,13-14,19-25H2,1-5H3/t29-,30+,31-,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-/m1/s1
InChIKeyNUFWKSSCVKCDID-XDUFTEBCSA-N
MW969.12 g/mol
LogP-1.31
Rot. Bonds22

About methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate

methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate (PubChem CID 100921992) has the molecular formula C46H68O20Si and a molecular weight of 969.12 g/mol. Its IUPAC name is methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate
PubChem CID100921992
Molecular FormulaC46H68O20Si
Molecular Weight969.12 g/mol
Exact Mass968.41
IUPAC Namemethyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)CCC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C46H68O20Si/c1-26(49)20-21-33(51)64-40-31(25-60-67(46(2,3)4,27-15-9-6-10-16-27)28-17-11-7-12-18-28)63-45(59-22-14-8-13-19-32(50)58-5)42(66-44-39(57)37(55)35(53)30(24-48)62-44)41(40)65-43-38(56)36(54)34(52)29(23-47)61-43/h6-7,9-12,15-18,29-31,34-45,47-48,52-57H,8,13-14,19-25H2,1-5H3/t29-,30+,31-,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-/m1/s1
InChIKeyNUFWKSSCVKCDID-XDUFTEBCSA-N
XLogP-1.31
TPSA296.12 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.12
LogP ≤ 5-1.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 10964127
methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016
methyl 6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
CID 139261190
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
CID 10909228
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]oxynonanoate
CID 101027340
methyl 6-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxyhexanoate
CID 10819890
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
[(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 171122776
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate (CID 100921992) is methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate is COC(=O)CCCCCO[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)CCC(C)=O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate?
The InChIKey is NUFWKSSCVKCDID-XDUFTEBCSA-N. The full InChI is InChI=1S/C46H68O20Si/c1-26(49)20-21-33(51)64-40-31(25-60-67(46(2,3)4,27-15-9-6-10-16-27)28-17-11-7-12-18-28)63-45(59-22-14-8-13-19-32(50)58-5)42(66-44-39(57)37(55)35(53)30(24-48)62-44)41(40)65-43-38(56)36(54)34(52)29(23-47)61-43/h6-7,9-12,15-18,29-31,34-45,47-48,52-57H,8,13-14,19-25H2,1-5H3/t29-,30+,31-,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-/m1/s1.
What are the key properties of methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate?
methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate has a molecular weight of 969.12 g/mol, XLogP of -1.31, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3R,4S,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-oxopentanoyloxy)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate is sourced from PubChem (CID 100921992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).