[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

C53H58O17 — CID 76508220

IUPAC[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESCC1OC(OC2C(O)C(O)OC(COC(=O)c3ccccc3)C2OC2OC(COC(=O)c3ccccc3)C(O)C(O)C2O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C53H58O17/c1-32-44(61-27-33-17-7-2-8-18-33)47(62-28-34-19-9-3-10-20-34)48(63-29-35-21-11-4-12-22-35)53(66-32)70-46-43(57)51(60)67-39(31-65-50(59)37-25-15-6-16-26-37)45(46)69-52-42(56)41(55)40(54)38(68-52)30-64-49(58)36-23-13-5-14-24-36/h2-26,32,38-48,51-57,60H,27-31H2,1H3
InChIKeyACHWKHSEQTZRDR-UHFFFAOYSA-N
MW967.03 g/mol
LogP3.86
Rot. Bonds19

About [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 76508220) has the molecular formula C53H58O17 and a molecular weight of 967.03 g/mol. Its IUPAC name is [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID76508220
Molecular FormulaC53H58O17
Molecular Weight967.03 g/mol
Exact Mass966.37
IUPAC Name[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESCC1OC(OC2C(O)C(O)OC(COC(=O)c3ccccc3)C2OC2OC(COC(=O)c3ccccc3)C(O)C(O)C2O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C53H58O17/c1-32-44(61-27-33-17-7-2-8-18-33)47(62-28-34-19-9-3-10-20-34)48(63-29-35-21-11-4-12-22-35)53(66-32)70-46-43(57)51(60)67-39(31-65-50(59)37-25-15-6-16-26-37)45(46)69-52-42(56)41(55)40(54)38(68-52)30-64-49(58)36-23-13-5-14-24-36/h2-26,32,38-48,51-57,60H,27-31H2,1H3
InChIKeyACHWKHSEQTZRDR-UHFFFAOYSA-N
XLogP3.86
TPSA227.59 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.03
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11297335
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(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
[6-[[(3R)-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 89270945
[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 10418295
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[(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,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 10877024
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11803976

Frequently Asked Questions

What is the IUPAC name of [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 76508220) is [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is CC1OC(OC2C(O)C(O)OC(COC(=O)c3ccccc3)C2OC2OC(COC(=O)c3ccccc3)C(O)C(O)C2O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is ACHWKHSEQTZRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58O17/c1-32-44(61-27-33-17-7-2-8-18-33)47(62-28-34-19-9-3-10-20-34)48(63-29-35-21-11-4-12-22-35)53(66-32)70-46-43(57)51(60)67-39(31-65-50(59)37-25-15-6-16-26-37)45(46)69-52-42(56)41(55)40(54)38(68-52)30-64-49(58)36-23-13-5-14-24-36/h2-26,32,38-48,51-57,60H,27-31H2,1H3.
What are the key properties of [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 967.03 g/mol, XLogP of 3.86, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(benzoyloxymethyl)-5,6-dihydroxy-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 76508220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).