[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate

C66H66O20 — CID 45273836

IUPAC[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC[C@H]2O[C@@H](OCc3ccc(COC(=O)c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C66H66O20/c1-5-33-73-66(72)86-59-57(75-35-45-21-11-7-12-22-45)55(40-80-65(71)79-38-53-51-27-17-15-25-49(51)50-26-16-18-28-52(50)53)85-64(61(59)83-43(4)69)78-39-54-56(74-34-44-19-9-6-10-20-44)58(81-41(2)67)60(82-42(3)68)63(84-54)77-37-47-31-29-46(30-32-47)36-76-62(70)48-23-13-8-14-24-48/h5-32,53-61,63-64H,1,33-40H2,2-4H3/t54-,55-,56-,57-,58+,59+,60-,61-,63-,64+/m1/s1
InChIKeyGLXAWPAEEGDQAS-LKXDWVIISA-N
MW1179.23 g/mol
LogP9.67
Rot. Bonds25

About [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate

[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (PubChem CID 45273836) has the molecular formula C66H66O20 and a molecular weight of 1179.23 g/mol. Its IUPAC name is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
PubChem CID45273836
Molecular FormulaC66H66O20
Molecular Weight1179.23 g/mol
Exact Mass1178.41
IUPAC Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESC=CCOC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC[C@H]2O[C@@H](OCc3ccc(COC(=O)c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1
InChIInChI=1S/C66H66O20/c1-5-33-73-66(72)86-59-57(75-35-45-21-11-7-12-22-45)55(40-80-65(71)79-38-53-51-27-17-15-25-49(51)50-26-16-18-28-52(50)53)85-64(61(59)83-43(4)69)78-39-54-56(74-34-44-19-9-6-10-20-44)58(81-41(2)67)60(82-42(3)68)63(84-54)77-37-47-31-29-46(30-32-47)36-76-62(70)48-23-13-8-14-24-48/h5-32,53-61,63-64H,1,33-40H2,2-4H3/t54-,55-,56-,57-,58+,59+,60-,61-,63-,64+/m1/s1
InChIKeyGLXAWPAEEGDQAS-LKXDWVIISA-N
XLogP9.67
TPSA231.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.23
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (CID 45273836) is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The canonical SMILES for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is C=CCOC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC[C@H]2O[C@@H](OCc3ccc(COC(=O)c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OCc1ccccc1.
What is the InChIKey of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The InChIKey is GLXAWPAEEGDQAS-LKXDWVIISA-N. The full InChI is InChI=1S/C66H66O20/c1-5-33-73-66(72)86-59-57(75-35-45-21-11-7-12-22-45)55(40-80-65(71)79-38-53-51-27-17-15-25-49(51)50-26-16-18-28-52(50)53)85-64(61(59)83-43(4)69)78-39-54-56(74-34-44-19-9-6-10-20-44)58(81-41(2)67)60(82-42(3)68)63(84-54)77-37-47-31-29-46(30-32-47)36-76-62(70)48-23-13-8-14-24-48/h5-32,53-61,63-64H,1,33-40H2,2-4H3/t54-,55-,56-,57-,58+,59+,60-,61-,63-,64+/m1/s1.
What are the key properties of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate has a molecular weight of 1179.23 g/mol, XLogP of 9.67, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5R,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is sourced from PubChem (CID 45273836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).