[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate

C65H70O14 — CID 10034104

IUPAC[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2CO2)[C@@H](O)C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C65H70O14/c1-68-53-34-51(35-54(69-2)59(53)70-3)65(67)79-58(63(76-41-49-30-18-8-19-31-49)61(56-44-72-56)74-39-47-26-14-6-15-27-47)52(66)36-55-60(73-38-46-24-12-5-13-25-46)64(77-42-50-32-20-9-21-33-50)62(75-40-48-28-16-7-17-29-48)57(78-55)43-71-37-45-22-10-4-11-23-45/h4-35,52,55-58,60-64,66H,36-44H2,1-3H3/t52-,55-,56-,57+,58+,60-,61+,62+,63+,64+/m0/s1
InChIKeyPVZBIDUSYFQPMU-ZMRMHQJCSA-N
MW1075.26 g/mol
LogP10.30
Rot. Bonds30

About [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate

[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 10034104) has the molecular formula C65H70O14 and a molecular weight of 1075.26 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate
PubChem CID10034104
Molecular FormulaC65H70O14
Molecular Weight1075.26 g/mol
Exact Mass1074.48
IUPAC Name[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2CO2)[C@@H](O)C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C65H70O14/c1-68-53-34-51(35-54(69-2)59(53)70-3)65(67)79-58(63(76-41-49-30-18-8-19-31-49)61(56-44-72-56)74-39-47-26-14-6-15-27-47)52(66)36-55-60(73-38-46-24-12-5-13-25-46)64(77-42-50-32-20-9-21-33-50)62(75-40-48-28-16-7-17-29-48)57(78-55)43-71-37-45-22-10-4-11-23-45/h4-35,52,55-58,60-64,66H,36-44H2,1-3H3/t52-,55-,56-,57+,58+,60-,61+,62+,63+,64+/m0/s1
InChIKeyPVZBIDUSYFQPMU-ZMRMHQJCSA-N
XLogP10.30
TPSA151.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.26
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate
CID 10079823
[(1R,2S,3R,4R)-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] acetate
CID 10102576
(2R,3R,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentane-2,3-diol
CID 10057111
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101120435
3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 54507216
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101084343
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate
CID 87366191
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate (CID 10034104) is [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2CO2)[C@@H](O)C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is PVZBIDUSYFQPMU-ZMRMHQJCSA-N. The full InChI is InChI=1S/C65H70O14/c1-68-53-34-51(35-54(69-2)59(53)70-3)65(67)79-58(63(76-41-49-30-18-8-19-31-49)61(56-44-72-56)74-39-47-26-14-6-15-27-47)52(66)36-55-60(73-38-46-24-12-5-13-25-46)64(77-42-50-32-20-9-21-33-50)62(75-40-48-28-16-7-17-29-48)57(78-55)43-71-37-45-22-10-4-11-23-45/h4-35,52,55-58,60-64,66H,36-44H2,1-3H3/t52-,55-,56-,57+,58+,60-,61+,62+,63+,64+/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate?
[(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 1075.26 g/mol, XLogP of 10.30, 30 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-4-hydroxy-1-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentan-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10034104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).