[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

C61H58O13S — CID 102497407

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 102497407) has the molecular formula C61H58O13S and a molecular weight of 1031.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
• PubChem CID: 102497407
• Molecular Formula: C61H58O13S
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.36
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
• SMILES: COc1ccc(CO[C@H]2[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](Sc4ccccc4)O[C@@H]3COC(=O)c3ccccc3)O[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C61H58O13S/c1-41-51(66-37-42-21-9-3-10-22-42)53(67-38-43-23-11-4-12-24-43)55(68-39-44-33-35-48(65-2)36-34-44)60(70-41)74-52-50(40-69-57(62)45-25-13-5-14-26-45)71-61(75-49-31-19-8-20-32-49)56(73-59(64)47-29-17-7-18-30-47)54(52)72-58(63)46-27-15-6-16-28-46/h3-36,41,50-56,60-61H,37-40H2,1-2H3/t41-,50+,51-,52+,53+,54-,55+,56+,60-,61-/m0/s1
• InChIKey: PIPNPEAHCOLPEJ-HCOBWSRDSA-N
• XLogP: 10.71
• TPSA: 143.51 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 102497407) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is COc1ccc(CO[C@H]2[C@H](O[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](Sc4ccccc4)O[C@@H]3COC(=O)c3ccccc3)O[C@@H](C)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?

The InChIKey is PIPNPEAHCOLPEJ-HCOBWSRDSA-N. The full InChI is InChI=1S/C61H58O13S/c1-41-51(66-37-42-21-9-3-10-22-42)53(67-38-43-23-11-4-12-24-43)55(68-39-44-33-35-48(65-2)36-34-44)60(70-41)74-52-50(40-69-57(62)45-25-13-5-14-26-45)71-61(75-49-31-19-8-20-32-49)56(73-59(64)47-29-17-7-18-30-47)54(52)72-58(63)46-27-15-6-16-28-46/h3-36,41,50-56,60-61H,37-40H2,1-2H3/t41-,50+,51-,52+,53+,54-,55+,56+,60-,61-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 1031.19 g/mol, XLogP of 10.71, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 102497407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).