[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate

C24H26O8S — CID 57008700

IUPAC[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H26O8S/c1-3-33-24-21(32-23(28)17-12-8-5-9-13-17)19(26)20(30-15(2)25)18(31-24)14-29-22(27)16-10-6-4-7-11-16/h4-13,18-21,24,26H,3,14H2,1-2H3/t18-,19+,20+,21-,24+/m1/s1
InChIKeyMWTAHSNKDAUWFJ-ZTGMJEERSA-N
MW474.53 g/mol
LogP2.84
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 57008700) has the molecular formula C24H26O8S and a molecular weight of 474.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
PubChem CID57008700
Molecular FormulaC24H26O8S
Molecular Weight474.53 g/mol
Exact Mass474.13
IUPAC Name[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H26O8S/c1-3-33-24-21(32-23(28)17-12-8-5-9-13-17)19(26)20(30-15(2)25)18(31-24)14-29-22(27)16-10-6-4-7-11-16/h4-13,18-21,24,26H,3,14H2,1-2H3/t18-,19+,20+,21-,24+/m1/s1
InChIKeyMWTAHSNKDAUWFJ-ZTGMJEERSA-N
XLogP2.84
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate (CID 57008700) is [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is MWTAHSNKDAUWFJ-ZTGMJEERSA-N. The full InChI is InChI=1S/C24H26O8S/c1-3-33-24-21(32-23(28)17-12-8-5-9-13-17)19(26)20(30-15(2)25)18(31-24)14-29-22(27)16-10-6-4-7-11-16/h4-13,18-21,24,26H,3,14H2,1-2H3/t18-,19+,20+,21-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 474.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 57008700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).