[(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

C85H98O16 — CID 146034428

IUPAC[(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
SMILESC=CCCCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C85H98O16/c1-6-7-32-49-90-82-79(77(94-56-68-45-28-14-29-46-68)74(92-54-66-41-24-12-25-42-66)70(97-82)58-87-50-62-33-16-8-17-34-62)100-81-61(2)73(91-53-65-39-22-11-23-40-65)76(72(96-81)60-89-52-64-37-20-10-21-38-64)99-83-80(101-84(86)85(3,4)5)78(95-57-69-47-30-15-31-48-69)75(93-55-67-43-26-13-27-44-67)71(98-83)59-88-51-63-35-18-9-19-36-63/h6,8-31,33-48,61,70-83H,1,7,32,49-60H2,2-5H3/t61?,70?,71?,72?,73-,74-,75-,76-,77-,78-,79?,80?,81-,82+,83-/m0/s1
InChIKeyQTORBWPSIMLUKJ-BWCWDORGSA-N
MW1375.70 g/mol
LogP15.09
Rot. Bonds37

About [(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

[(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 (PubChem CID 146034428) has the molecular formula C85H98O16 and a molecular weight of 1375.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146034428
Molecular FormulaC85H98O16
Molecular Weight1375.70 g/mol
Exact Mass1374.69
IUPAC Name[(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
SMILESC=CCCCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C85H98O16/c1-6-7-32-49-90-82-79(77(94-56-68-45-28-14-29-46-68)74(92-54-66-41-24-12-25-42-66)70(97-82)58-87-50-62-33-16-8-17-34-62)100-81-61(2)73(91-53-65-39-22-11-23-40-65)76(72(96-81)60-89-52-64-37-20-10-21-38-64)99-83-80(101-84(86)85(3,4)5)78(95-57-69-47-30-15-31-48-69)75(93-55-67-43-26-13-27-44-67)71(98-83)59-88-51-63-35-18-9-19-36-63/h6,8-31,33-48,61,70-83H,1,7,32,49-60H2,2-5H3/t61?,70?,71?,72?,73-,74-,75-,76-,77-,78-,79?,80?,81-,82+,83-/m0/s1
InChIKeyQTORBWPSIMLUKJ-BWCWDORGSA-N
XLogP15.09
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.70
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
[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,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
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
[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
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
(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
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(2R,3S,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 10820396
[(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
[(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 91129463

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCCCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of [(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?
The InChIKey is QTORBWPSIMLUKJ-BWCWDORGSA-N. The full InChI is InChI=1S/C85H98O16/c1-6-7-32-49-90-82-79(77(94-56-68-45-28-14-29-46-68)74(92-54-66-41-24-12-25-42-66)70(97-82)58-87-50-62-33-16-8-17-34-62)100-81-61(2)73(91-53-65-39-22-11-23-40-65)76(72(96-81)60-89-52-64-37-20-10-21-38-64)99-83-80(101-84(86)85(3,4)5)78(95-57-69-47-30-15-31-48-69)75(93-55-67-43-26-13-27-44-67)71(98-83)59-88-51-63-35-18-9-19-36-63/h6,8-31,33-48,61,70-83H,1,7,32,49-60H2,2-5H3/t61?,70?,71?,72?,73-,74-,75-,76-,77-,78-,79?,80?,81-,82+,83-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1375.70 g/mol, XLogP of 15.09, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146034428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).