[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate

C42H44O17S — CID 23245222

IUPAC[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H44O17S/c1-23(43)51-21-30-32(53-24(2)44)33(54-25(3)45)36(55-26(4)46)42(57-30)60-37-31(22-52-38(47)27-15-9-6-10-16-27)56-41(50-5)35(59-40(49)29-19-13-8-14-20-29)34(37)58-39(48)28-17-11-7-12-18-28/h6-20,30-37,41-42H,21-22H2,1-5H3/t30-,31-,32+,33+,34-,35-,36-,37-,41+,42+/m1/s1
InChIKeyGBPUCYAICHAPSZ-BCQDZLOZSA-N
MW852.86 g/mol
LogP3.85
Rot. Bonds15

About [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate (PubChem CID 23245222) has the molecular formula C42H44O17S and a molecular weight of 852.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate
PubChem CID23245222
Molecular FormulaC42H44O17S
Molecular Weight852.86 g/mol
Exact Mass852.23
IUPAC Name[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H44O17S/c1-23(43)51-21-30-32(53-24(2)44)33(54-25(3)45)36(55-26(4)46)42(57-30)60-37-31(22-52-38(47)27-15-9-6-10-16-27)56-41(50-5)35(59-40(49)29-19-13-8-14-20-29)34(37)58-39(48)28-17-11-7-12-18-28/h6-20,30-37,41-42H,21-22H2,1-5H3/t30-,31-,32+,33+,34-,35-,36-,37-,41+,42+/m1/s1
InChIKeyGBPUCYAICHAPSZ-BCQDZLOZSA-N
XLogP3.85
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.86
LogP ≤ 53.85
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,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

Sucrose octabenzoate
CID 25113553
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Glucopyranose, pentabenzoate
CID 11767681
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 10973190
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate (CID 23245222) is [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate?
The InChIKey is GBPUCYAICHAPSZ-BCQDZLOZSA-N. The full InChI is InChI=1S/C42H44O17S/c1-23(43)51-21-30-32(53-24(2)44)33(54-25(3)45)36(55-26(4)46)42(57-30)60-37-31(22-52-38(47)27-15-9-6-10-16-27)56-41(50-5)35(59-40(49)29-19-13-8-14-20-29)34(37)58-39(48)28-17-11-7-12-18-28/h6-20,30-37,41-42H,21-22H2,1-5H3/t30-,31-,32+,33+,34-,35-,36-,37-,41+,42+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate?
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate has a molecular weight of 852.86 g/mol, XLogP of 3.85, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 23245222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).