[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C58H60O13S — CID 10581836

IUPAC[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C58H60O13S/c1-3-72-58-54(70-56(61)46-32-20-9-21-33-46)52(50(67-40(2)59)48(69-58)39-66-55(60)45-30-18-8-19-31-45)71-57-53(65-37-44-28-16-7-17-29-44)51(64-36-43-26-14-6-15-27-43)49(63-35-42-24-12-5-13-25-42)47(68-57)38-62-34-41-22-10-4-11-23-41/h4-33,47-54,57-58H,3,34-39H2,1-2H3/t47-,48-,49+,50+,51+,52+,53-,54-,57-,58+/m1/s1
InChIKeySKWOXWQAVBOFTD-MHVGQWSBSA-N
MW997.17 g/mol
LogP9.56
Rot. Bonds23

About [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10581836) has the molecular formula C58H60O13S and a molecular weight of 997.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID10581836
Molecular FormulaC58H60O13S
Molecular Weight997.17 g/mol
Exact Mass996.38
IUPAC Name[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C58H60O13S/c1-3-72-58-54(70-56(61)46-32-20-9-21-33-46)52(50(67-40(2)59)48(69-58)39-66-55(60)45-30-18-8-19-31-45)71-57-53(65-37-44-28-16-7-17-29-44)51(64-36-43-26-14-6-15-27-43)49(63-35-42-24-12-5-13-25-42)47(68-57)38-62-34-41-22-10-4-11-23-41/h4-33,47-54,57-58H,3,34-39H2,1-2H3/t47-,48-,49+,50+,51+,52+,53-,54-,57-,58+/m1/s1
InChIKeySKWOXWQAVBOFTD-MHVGQWSBSA-N
XLogP9.56
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

Sucrose octabenzoate
CID 25113553
beta-D-Glucopyranose, pentabenzoate
CID 11767681
(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
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428
(7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-phenyl-6,7,8,8a-tetrahydro-1H,4aH-4,5-dioxa-1lambda*6*-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312406
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-methylsulfonyloxyoxan-2-yl]methyl benzoate
CID 137645729
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
CID 10930521

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 10581836) is [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is SKWOXWQAVBOFTD-MHVGQWSBSA-N. The full InChI is InChI=1S/C58H60O13S/c1-3-72-58-54(70-56(61)46-32-20-9-21-33-46)52(50(67-40(2)59)48(69-58)39-66-55(60)45-30-18-8-19-31-45)71-57-53(65-37-44-28-16-7-17-29-44)51(64-36-43-26-14-6-15-27-43)49(63-35-42-24-12-5-13-25-42)47(68-57)38-62-34-41-22-10-4-11-23-41/h4-33,47-54,57-58H,3,34-39H2,1-2H3/t47-,48-,49+,50+,51+,52+,53-,54-,57-,58+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 997.17 g/mol, XLogP of 9.56, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10581836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).