[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate

C60H84O12Si — CID 46896106

About [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate (PubChem CID 46896106) has the molecular formula C60H84O12Si and a molecular weight of 1025.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 46896106
• Molecular Formula: C60H84O12Si
• Molecular Weight: 1025.41 g/mol
• Exact Mass: 1024.57
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C60H84O12Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-30-41-65-43-51(72-73(6,7)60(2,3)4)44-68-59-55(71-58(63)49-35-28-23-29-36-49)54(66-42-46-37-39-50(64-5)40-38-46)53(70-57(62)48-33-26-22-27-34-48)52(69-59)45-67-56(61)47-31-24-21-25-32-47/h21-29,31-40,51-55,59H,8-20,30,41-45H2,1-7H3/t51-,52-,53+,54+,55-,59-/m1/s1
• InChIKey: WSGZQWMRJAJLSJ-KQMBWESASA-N
• XLogP: 13.52
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.41
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate (CID 46896106) is [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate?

The InChIKey is WSGZQWMRJAJLSJ-KQMBWESASA-N. The full InChI is InChI=1S/C60H84O12Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-30-41-65-43-51(72-73(6,7)60(2,3)4)44-68-59-55(71-58(63)49-35-28-23-29-36-49)54(66-42-46-37-39-50(64-5)40-38-46)53(70-57(62)48-33-26-22-27-34-48)52(69-59)45-67-56(61)47-31-24-21-25-32-47/h21-29,31-40,51-55,59H,8-20,30,41-45H2,1-7H3/t51-,52-,53+,54+,55-,59-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1025.41 g/mol, XLogP of 13.52, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 46896106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).