[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate

C39H38O10S — CID 11193322

About [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 11193322) has the molecular formula C39H38O10S and a molecular weight of 698.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
• PubChem CID: 11193322
• Molecular Formula: C39H38O10S
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.22
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
• SMILES: COc1ccc(CO[C@H]2[C@@H](OC(=O)CCC(C)=O)[C@@H](COC(=O)c3ccccc3)O[C@@H](Sc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C39H38O10S/c1-26(40)18-23-33(41)48-34-32(25-46-37(42)28-12-6-3-7-13-28)47-39(50-31-16-10-5-11-17-31)36(49-38(43)29-14-8-4-9-15-29)35(34)45-24-27-19-21-30(44-2)22-20-27/h3-17,19-22,32,34-36,39H,18,23-25H2,1-2H3/t32-,34+,35+,36-,39+/m1/s1
• InChIKey: BKLBFHFPWZVXNK-TWGPWLPGSA-N
• XLogP: 6.46
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 11193322) is [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate is COc1ccc(CO[C@H]2[C@@H](OC(=O)CCC(C)=O)[C@@H](COC(=O)c3ccccc3)O[C@@H](Sc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?

The InChIKey is BKLBFHFPWZVXNK-TWGPWLPGSA-N. The full InChI is InChI=1S/C39H38O10S/c1-26(40)18-23-33(41)48-34-32(25-46-37(42)28-12-6-3-7-13-28)47-39(50-31-16-10-5-11-17-31)36(49-38(43)29-14-8-4-9-15-29)35(34)45-24-27-19-21-30(44-2)22-20-27/h3-17,19-22,32,34-36,39H,18,23-25H2,1-2H3/t32-,34+,35+,36-,39+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 698.79 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 11193322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).