[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate

C42H74O16Si — CID 90109316

IUPAC[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](OC(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C42H74O16Si/c1-14-18-20-22-30(45)48-24-26-32(53-31(46)23-21-19-15-2)34(51-28(43)16-3)37(52-29(44)17-4)39(50-26)54-38(47)36-35(57-42(10,11)58-36)33-27(55-41(8,9)56-33)25-49-59(12,13)40(5,6)7/h26-27,32-39,47H,14-25H2,1-13H3/t26-,27-,32-,33-,34+,35+,36+,37+,38?,39+/m1/s1
InChIKeyCOOYUBWEGXVAEX-MCBKAEGUSA-N
MW863.12 g/mol
LogP6.37
Rot. Bonds22

About [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate

[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate (PubChem CID 90109316) has the molecular formula C42H74O16Si and a molecular weight of 863.12 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate
PubChem CID90109316
Molecular FormulaC42H74O16Si
Molecular Weight863.12 g/mol
Exact Mass862.47
IUPAC Name[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](OC(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C42H74O16Si/c1-14-18-20-22-30(45)48-24-26-32(53-31(46)23-21-19-15-2)34(51-28(43)16-3)37(52-29(44)17-4)39(50-26)54-38(47)36-35(57-42(10,11)58-36)33-27(55-41(8,9)56-33)25-49-59(12,13)40(5,6)7/h26-27,32-39,47H,14-25H2,1-13H3/t26-,27-,32-,33-,34+,35+,36+,37+,38?,39+/m1/s1
InChIKeyCOOYUBWEGXVAEX-MCBKAEGUSA-N
XLogP6.37
TPSA190.04 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.12
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-2-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexadecanoyloxy-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90110930
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
[(2S,3S,4S,5S,6R)-2-[[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octanoate
CID 90112659
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate
CID 90109088
[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90112619
[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 86717251
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139878339
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 151069994
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate (CID 90109316) is [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@@H](OC(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CCCCC.
What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate?
The InChIKey is COOYUBWEGXVAEX-MCBKAEGUSA-N. The full InChI is InChI=1S/C42H74O16Si/c1-14-18-20-22-30(45)48-24-26-32(53-31(46)23-21-19-15-2)34(51-28(43)16-3)37(52-29(44)17-4)39(50-26)54-38(47)36-35(57-42(10,11)58-36)33-27(55-41(8,9)56-33)25-49-59(12,13)40(5,6)7/h26-27,32-39,47H,14-25H2,1-13H3/t26-,27-,32-,33-,34+,35+,36+,37+,38?,39+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate?
[(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate has a molecular weight of 863.12 g/mol, XLogP of 6.37, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexanoyloxy-4,5-di(propanoyloxy)oxan-2-yl]methyl hexanoate is sourced from PubChem (CID 90109316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).