[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C82H98O18 — CID 11018736

IUPAC[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](O)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C82H98O18/c1-8-9-31-46-89-76-74(99-79(84)81(2,3)4)72(92-52-62-42-27-15-28-43-62)69(65(94-76)55-87-48-58-34-19-11-20-35-58)98-78-75(100-80(85)82(5,6)7)73(93-53-63-44-29-16-30-45-63)70(66(96-78)56-88-49-59-36-21-12-22-37-59)97-77-71(91-51-61-40-25-14-26-41-61)67(83)68(90-50-60-38-23-13-24-39-60)64(95-77)54-86-47-57-32-17-10-18-33-57/h8,10-30,32-45,64-78,83H,1,9,31,46-56H2,2-7H3/t64-,65-,66-,67+,68+,69-,70+,71-,72+,73+,74-,75-,76-,77-,78+/m1/s1
InChIKeySFRXDUMRYSYABM-QBHLOGGZSA-N
MW1371.67 g/mol
LogP13.18
Rot. Bonds35

About [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 11018736) has the molecular formula C82H98O18 and a molecular weight of 1371.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID11018736
Molecular FormulaC82H98O18
Molecular Weight1371.67 g/mol
Exact Mass1370.68
IUPAC Name[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](O)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C82H98O18/c1-8-9-31-46-89-76-74(99-79(84)81(2,3)4)72(92-52-62-42-27-15-28-43-62)69(65(94-76)55-87-48-58-34-19-11-20-35-58)98-78-75(100-80(85)82(5,6)7)73(93-53-63-44-29-16-30-45-63)70(66(96-78)56-88-49-59-36-21-12-22-37-59)97-77-71(91-51-61-40-25-14-26-41-61)67(83)68(90-50-60-38-23-13-24-39-60)64(95-77)54-86-47-57-32-17-10-18-33-57/h8,10-30,32-45,64-78,83H,1,9,31,46-56H2,2-7H3/t64-,65-,66-,67+,68+,69-,70+,71-,72+,73+,74-,75-,76-,77-,78+/m1/s1
InChIKeySFRXDUMRYSYABM-QBHLOGGZSA-N
XLogP13.18
TPSA192.82 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.67
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,4S,5S)-2-[(3R,4S,6S)-5-methyl-6-[(2R,4S,5S)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 146034428
[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 59498645
(2S,3S,4S,5R)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4S,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-5-pent-4-enoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 102526854
(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
2-[[4-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[4-[3-[3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482275
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101051834
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71490425
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 58627410
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 11018736) is [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is C=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](O)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SFRXDUMRYSYABM-QBHLOGGZSA-N. The full InChI is InChI=1S/C82H98O18/c1-8-9-31-46-89-76-74(99-79(84)81(2,3)4)72(92-52-62-42-27-15-28-43-62)69(65(94-76)55-87-48-58-34-19-11-20-35-58)98-78-75(100-80(85)82(5,6)7)73(93-53-63-44-29-16-30-45-63)70(66(96-78)56-88-49-59-36-21-12-22-37-59)97-77-71(91-51-61-40-25-14-26-41-61)67(83)68(90-50-60-38-23-13-24-39-60)64(95-77)54-86-47-57-32-17-10-18-33-57/h8,10-30,32-45,64-78,83H,1,9,31,46-56H2,2-7H3/t64-,65-,66-,67+,68+,69-,70+,71-,72+,73+,74-,75-,76-,77-,78+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1371.67 g/mol, XLogP of 13.18, 35 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-(2,2-dimethylpropanoyloxy)-5-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11018736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).