[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C56H68O15SSi — CID 59269923

About [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 59269923) has the molecular formula C56H68O15SSi and a molecular weight of 1041.30 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
• PubChem CID: 59269923
• Molecular Formula: C56H68O15SSi
• Molecular Weight: 1041.30 g/mol
• Exact Mass: 1040.40
• IUPAC Name: [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
• SMILES: C=CC1(COS(=O)(=O)c2ccc(C)cc2)O[C@@H](O[C@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OC)C(OCc3ccc(OC)cc3)[C@H]2OCc2ccccc2)C(OC(C)=O)[C@@H](OC)[C@H]1O
• InChI: InChI=1S/C56H68O15SSi/c1-10-56(37-66-72(59,60)43-32-26-38(2)27-33-43)52(58)49(62-8)51(68-39(3)57)54(71-56)70-47-46(36-67-73(55(4,5)6,44-22-16-12-17-23-44)45-24-18-13-19-25-45)69-53(63-9)50(48(47)64-34-40-20-14-11-15-21-40)65-35-41-28-30-42(61-7)31-29-41/h10-33,46-54,58H,1,34-37H2,2-9H3/t46?,47-,48-,49+,50?,51?,52+,53+,54+,56?/m0/s1
• InChIKey: LLXYGUDVJXBJDS-GIMQEQRBSA-N
• XLogP: 6.80
• TPSA: 172.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.30
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 59269923) is [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?

The canonical SMILES for [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is C=CC1(COS(=O)(=O)c2ccc(C)cc2)O[C@@H](O[C@H]2C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OC)C(OCc3ccc(OC)cc3)[C@H]2OCc2ccccc2)C(OC(C)=O)[C@@H](OC)[C@H]1O.

What is the InChIKey of [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?

The InChIKey is LLXYGUDVJXBJDS-GIMQEQRBSA-N. The full InChI is InChI=1S/C56H68O15SSi/c1-10-56(37-66-72(59,60)43-32-26-38(2)27-33-43)52(58)49(62-8)51(68-39(3)57)54(71-56)70-47-46(36-67-73(55(4,5)6,44-22-16-12-17-23-44)45-24-18-13-19-25-45)69-53(63-9)50(48(47)64-34-40-20-14-11-15-21-40)65-35-41-28-30-42(61-7)31-29-41/h10-33,46-54,58H,1,34-37H2,2-9H3/t46?,47-,48-,49+,50?,51?,52+,53+,54+,56?/m0/s1.

What are the key properties of [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?

[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 1041.30 g/mol, XLogP of 6.80, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 59269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).