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

C62H62O18 — CID 45273844

IUPAC[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](O)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C62H62O18/c1-38(63)76-56-53(66)54(69-31-41-17-7-4-8-18-41)51(37-75-62(68)74-35-50-48-25-15-13-23-46(48)47-24-14-16-26-49(47)50)79-60(56)73-36-52-55(70-32-42-19-9-5-10-20-42)57(77-39(2)64)58(78-40(3)65)61(80-52)72-34-44-29-27-43(28-30-44)33-71-59(67)45-21-11-6-12-22-45/h4-30,50-58,60-61,66H,31-37H2,1-3H3/t51-,52-,53+,54-,55-,56-,57+,58-,60+,61-/m1/s1
InChIKeyWTFAPEDGKDXXCU-APFDZRPLSA-N
MW1095.16 g/mol
LogP8.32
Rot. Bonds22

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

[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (PubChem CID 45273844) has the molecular formula C62H62O18 and a molecular weight of 1095.16 g/mol. Its IUPAC name is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-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,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
PubChem CID45273844
Molecular FormulaC62H62O18
Molecular Weight1095.16 g/mol
Exact Mass1094.39
IUPAC Name[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](O)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C62H62O18/c1-38(63)76-56-53(66)54(69-31-41-17-7-4-8-18-41)51(37-75-62(68)74-35-50-48-25-15-13-23-46(48)47-24-14-16-26-49(47)50)79-60(56)73-36-52-55(70-32-42-19-9-5-10-20-42)57(77-39(2)64)58(78-40(3)65)61(80-52)72-34-44-29-27-43(28-30-44)33-71-59(67)45-21-11-6-12-22-45/h4-30,50-58,60-61,66H,31-37H2,1-3H3/t51-,52-,53+,54-,55-,56-,57+,58-,60+,61-/m1/s1
InChIKeyWTFAPEDGKDXXCU-APFDZRPLSA-N
XLogP8.32
TPSA216.34 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.16
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946
[(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
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate
CID 101397298
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 102232517
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-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,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate (CID 45273844) is [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-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,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-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,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](O)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
The InChIKey is WTFAPEDGKDXXCU-APFDZRPLSA-N. The full InChI is InChI=1S/C62H62O18/c1-38(63)76-56-53(66)54(69-31-41-17-7-4-8-18-41)51(37-75-62(68)74-35-50-48-25-15-13-23-46(48)47-24-14-16-26-49(47)50)79-60(56)73-36-52-55(70-32-42-19-9-5-10-20-42)57(77-39(2)64)58(78-40(3)65)61(80-52)72-34-44-29-27-43(28-30-44)33-71-59(67)45-21-11-6-12-22-45/h4-30,50-58,60-61,66H,31-37H2,1-3H3/t51-,52-,53+,54-,55-,56-,57+,58-,60+,61-/m1/s1.
What are the key properties of [4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate?
[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate has a molecular weight of 1095.16 g/mol, XLogP of 8.32, 22 rotatable bonds, 1 hydrogen bond donors, and 18 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,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate is sourced from PubChem (CID 45273844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).