[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

C69H80O15S2 — CID 71659415

IUPAC[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)[C@H](OC)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C69H80O15S2/c1-6-7-8-9-10-26-45-78-67-65(83-85(70,71)57-41-37-50(2)38-42-57)63(74-4)61(59(79-67)48-76-46-52-27-16-11-17-28-52)81-68-66(84-86(72,73)58-43-39-51(3)40-44-58)64(75-5)62(60(80-68)49-77-47-53-29-18-12-19-30-53)82-69(54-31-20-13-21-32-54,55-33-22-14-23-34-55)56-35-24-15-25-36-56/h11-25,27-44,59-68H,6-10,26,45-49H2,1-5H3/t59-,60-,61-,62-,63+,64+,65+,66+,67+,68-/m1/s1
InChIKeyQIVOHCOLPZIRJN-QWEJDZETSA-N
MW1213.52 g/mol
LogP12.20
Rot. Bonds31

About [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 71659415) has the molecular formula C69H80O15S2 and a molecular weight of 1213.52 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID71659415
Molecular FormulaC69H80O15S2
Molecular Weight1213.52 g/mol
Exact Mass1212.49
IUPAC Name[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)[C@H](OC)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C69H80O15S2/c1-6-7-8-9-10-26-45-78-67-65(83-85(70,71)57-41-37-50(2)38-42-57)63(74-4)61(59(79-67)48-76-46-52-27-16-11-17-28-52)81-68-66(84-86(72,73)58-43-39-51(3)40-44-58)64(75-5)62(60(80-68)49-77-47-53-29-18-12-19-30-53)82-69(54-31-20-13-21-32-54,55-33-22-14-23-34-55)56-35-24-15-25-36-56/h11-25,27-44,59-68H,6-10,26,45-49H2,1-5H3/t59-,60-,61-,62-,63+,64+,65+,66+,67+,68-/m1/s1
InChIKeyQIVOHCOLPZIRJN-QWEJDZETSA-N
XLogP12.20
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.52
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 102122168
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750
(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 54497199
(2R,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 13336188

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (CID 71659415) is [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is CCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)[C@H](OC)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is QIVOHCOLPZIRJN-QWEJDZETSA-N. The full InChI is InChI=1S/C69H80O15S2/c1-6-7-8-9-10-26-45-78-67-65(83-85(70,71)57-41-37-50(2)38-42-57)63(74-4)61(59(79-67)48-76-46-52-27-16-11-17-28-52)81-68-66(84-86(72,73)58-43-39-51(3)40-44-58)64(75-5)62(60(80-68)49-77-47-53-29-18-12-19-30-53)82-69(54-31-20-13-21-32-54,55-33-22-14-23-34-55)56-35-24-15-25-36-56/h11-25,27-44,59-68H,6-10,26,45-49H2,1-5H3/t59-,60-,61-,62-,63+,64+,65+,66+,67+,68-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
[(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 1213.52 g/mol, XLogP of 12.20, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4-methoxy-5-[(2R,3S,4S,5R,6R)-4-methoxy-3-(4-methylphenyl)sulfonyloxy-6-(phenylmethoxymethyl)-5-trityloxyoxan-2-yl]oxy-2-octoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71659415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).