[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate

C54H49FO18 — CID 155411383

IUPAC[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc2c(c1)Oc1c(ccc(OC3C[C@@H](OC(=O)c4ccccc4)[C@@H](O[C@@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O4)[C@@H](COC(=O)c4ccccc4)O3)c1CF)C21OC(=O)c2ccccc21
InChIInChI=1S/C54H49FO18/c1-29(56)63-27-44-49(66-31(3)58)42(65-30(2)57)24-47(69-44)72-50-43(71-52(60)33-15-9-6-10-16-33)25-46(68-45(50)28-64-51(59)32-13-7-5-8-14-32)67-40-22-21-39-48(36(40)26-55)70-41-23-34(62-4)19-20-38(41)54(39)37-18-12-11-17-35(37)53(61)73-54/h5-23,42-47,49-50H,24-28H2,1-4H3/t42-,43-,44-,45-,46?,47-,49-,50-,54?/m1/s1
InChIKeyXKSPIUMTXVSBLH-XKVHYDABSA-N
MW1004.97 g/mol
LogP7.24
Rot. Bonds15

About [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 155411383) has the molecular formula C54H49FO18 and a molecular weight of 1004.97 g/mol. Its IUPAC name is [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID155411383
Molecular FormulaC54H49FO18
Molecular Weight1004.97 g/mol
Exact Mass1004.29
IUPAC Name[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc2c(c1)Oc1c(ccc(OC3C[C@@H](OC(=O)c4ccccc4)[C@@H](O[C@@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O4)[C@@H](COC(=O)c4ccccc4)O3)c1CF)C21OC(=O)c2ccccc21
InChIInChI=1S/C54H49FO18/c1-29(56)63-27-44-49(66-31(3)58)42(65-30(2)57)24-47(69-44)72-50-43(71-52(60)33-15-9-6-10-16-33)25-46(68-45(50)28-64-51(59)32-13-7-5-8-14-32)67-40-22-21-39-48(36(40)26-55)70-41-23-34(62-4)19-20-38(41)54(39)37-18-12-11-17-35(37)53(61)73-54/h5-23,42-47,49-50H,24-28H2,1-4H3/t42-,43-,44-,45-,46?,47-,49-,50-,54?/m1/s1
InChIKeyXKSPIUMTXVSBLH-XKVHYDABSA-N
XLogP7.24
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.97
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155411167
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-hydroxyoxan-3-yl]oxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 102035621
[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
CID 155410904
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2R,3S,5S)-5-benzoyloxy-6-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11115186
[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
CID 10067527
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 89051207
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate (CID 155411383) is [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate is COc1ccc2c(c1)Oc1c(ccc(OC3C[C@@H](OC(=O)c4ccccc4)[C@@H](O[C@@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O4)[C@@H](COC(=O)c4ccccc4)O3)c1CF)C21OC(=O)c2ccccc21.
What is the InChIKey of [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is XKSPIUMTXVSBLH-XKVHYDABSA-N. The full InChI is InChI=1S/C54H49FO18/c1-29(56)63-27-44-49(66-31(3)58)42(65-30(2)57)24-47(69-44)72-50-43(71-52(60)33-15-9-6-10-16-33)25-46(68-45(50)28-64-51(59)32-13-7-5-8-14-32)67-40-22-21-39-48(36(40)26-55)70-41-23-34(62-4)19-20-38(41)54(39)37-18-12-11-17-35(37)53(61)73-54/h5-23,42-47,49-50H,24-28H2,1-4H3/t42-,43-,44-,45-,46?,47-,49-,50-,54?/m1/s1.
What are the key properties of [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1004.97 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-benzoyloxy-3-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[4'-(fluoromethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 155411383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).