[(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

C68H126O16Si — CID 90110930

IUPAC[(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
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCCCCCC)[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)O[C@H](COC(=O)CCCCC)[C@H]1OC(=O)CCCCC
InChIInChI=1S/C68H126O16Si/c1-14-18-22-24-26-28-30-32-34-36-38-40-44-48-56(71)78-60-58(77-55(70)47-43-21-17-4)52(50-74-54(69)46-42-20-16-3)76-65(63(60)79-57(72)49-45-41-39-37-35-33-31-29-27-25-23-19-15-2)80-64(73)62-61(83-68(10,11)84-62)59-53(81-67(8,9)82-59)51-75-85(12,13)66(5,6)7/h52-53,58-65,73H,14-51H2,1-13H3/t52-,53-,58-,59-,60+,61+,62+,63+,64?,65+/m1/s1
InChIKeyPPIVOKFKSGXSBC-SDIZBSSYSA-N
MW1227.83 g/mol
LogP16.51
Rot. Bonds48

About [(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

[(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 (PubChem CID 90110930) has the molecular formula C68H126O16Si and a molecular weight of 1227.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90110930
Molecular FormulaC68H126O16Si
Molecular Weight1227.83 g/mol
Exact Mass1226.88
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCCCCCC)[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)O[C@H](COC(=O)CCCCC)[C@H]1OC(=O)CCCCC
InChIInChI=1S/C68H126O16Si/c1-14-18-22-24-26-28-30-32-34-36-38-40-44-48-56(71)78-60-58(77-55(70)47-43-21-17-4)52(50-74-54(69)46-42-20-16-3)76-65(63(60)79-57(72)49-45-41-39-37-35-33-31-29-27-25-23-19-15-2)80-64(73)62-61(83-68(10,11)84-62)59-53(81-67(8,9)82-59)51-75-85(12,13)66(5,6)7/h52-53,58-65,73H,14-51H2,1-13H3/t52-,53-,58-,59-,60+,61+,62+,63+,64?,65+/m1/s1
InChIKeyPPIVOKFKSGXSBC-SDIZBSSYSA-N
XLogP16.51
TPSA190.04 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.83
LogP ≤ 516.51
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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,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
[(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
[(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)-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
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCCCCCC)[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)O[C@H](COC(=O)CCCCC)[C@H]1OC(=O)CCCCC.
What is the InChIKey of [(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?
The InChIKey is PPIVOKFKSGXSBC-SDIZBSSYSA-N. The full InChI is InChI=1S/C68H126O16Si/c1-14-18-22-24-26-28-30-32-34-36-38-40-44-48-56(71)78-60-58(77-55(70)47-43-21-17-4)52(50-74-54(69)46-42-20-16-3)76-65(63(60)79-57(72)49-45-41-39-37-35-33-31-29-27-25-23-19-15-2)80-64(73)62-61(83-68(10,11)84-62)59-53(81-67(8,9)82-59)51-75-85(12,13)66(5,6)7/h52-53,58-65,73H,14-51H2,1-13H3/t52-,53-,58-,59-,60+,61+,62+,63+,64?,65+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1227.83 g/mol, XLogP of 16.51, 48 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).