[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate

C77H74O14S — CID 102415923

IUPAC[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O[C@H](CSc2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C77H74O14S/c1-80-75-72(84-48-56-33-15-5-16-34-56)70(83-47-55-31-13-4-14-32-55)69(65(88-75)50-81-45-53-27-9-2-10-28-53)91-76-73(87-67(57-35-17-6-18-36-57)52-92-59-39-21-8-22-40-59)71(90-74(78)58-37-19-7-20-38-58)68(82-46-54-29-11-3-12-30-54)66(89-76)51-86-77(79)85-49-64-62-43-25-23-41-60(62)61-42-24-26-44-63(61)64/h2-44,64-73,75-76H,45-52H2,1H3/t65-,66-,67-,68-,69-,70+,71+,72-,73-,75+,76-/m1/s1
InChIKeyMALDERWJPVCRDP-DHMIVBGASA-N
MW1255.49 g/mol
LogP14.55
Rot. Bonds28

About [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate

[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate (PubChem CID 102415923) has the molecular formula C77H74O14S and a molecular weight of 1255.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate
PubChem CID102415923
Molecular FormulaC77H74O14S
Molecular Weight1255.49 g/mol
Exact Mass1254.48
IUPAC Name[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O[C@H](CSc2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C77H74O14S/c1-80-75-72(84-48-56-33-15-5-16-34-56)70(83-47-55-31-13-4-14-32-55)69(65(88-75)50-81-45-53-27-9-2-10-28-53)91-76-73(87-67(57-35-17-6-18-36-57)52-92-59-39-21-8-22-40-59)71(90-74(78)58-37-19-7-20-38-58)68(82-46-54-29-11-3-12-30-54)66(89-76)51-86-77(79)85-49-64-62-43-25-23-41-60(62)61-42-24-26-44-63(61)64/h2-44,64-73,75-76H,45-52H2,1H3/t65-,66-,67-,68-,69-,70+,71+,72-,73-,75+,76-/m1/s1
InChIKeyMALDERWJPVCRDP-DHMIVBGASA-N
XLogP14.55
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.49
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3-acetyloxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl acetate
CID 102415917
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(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
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-4-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 11679738
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate (CID 102415923) is [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O[C@H](CSc2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate?
The InChIKey is MALDERWJPVCRDP-DHMIVBGASA-N. The full InChI is InChI=1S/C77H74O14S/c1-80-75-72(84-48-56-33-15-5-16-34-56)70(83-47-55-31-13-4-14-32-55)69(65(88-75)50-81-45-53-27-9-2-10-28-53)91-76-73(87-67(57-35-17-6-18-36-57)52-92-59-39-21-8-22-40-59)71(90-74(78)58-37-19-7-20-38-58)68(82-46-54-29-11-3-12-30-54)66(89-76)51-86-77(79)85-49-64-62-43-25-23-41-60(62)61-42-24-26-44-63(61)64/h2-44,64-73,75-76H,45-52H2,1H3/t65-,66-,67-,68-,69-,70+,71+,72-,73-,75+,76-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate has a molecular weight of 1255.49 g/mol, XLogP of 14.55, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-4-yl] benzoate is sourced from PubChem (CID 102415923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).