[(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate

C46H60O14SeSi — CID 101154963

About [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate (PubChem CID 101154963) has the molecular formula C46H60O14SeSi and a molecular weight of 944.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate
• PubChem CID: 101154963
• Molecular Formula: C46H60O14SeSi
• Molecular Weight: 944.02 g/mol
• Exact Mass: 944.29
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccccc2)O[C@H](CO[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C46H60O14SeSi/c1-29(47)55-40-39(52-26-34-21-15-11-16-22-34)37(28-54-62(8,9)46(5,6)7)59-44(42(40)57-31(3)49)53-27-36-38(51-25-33-19-13-10-14-20-33)41(56-30(2)48)43(58-32(4)50)45(60-36)61-35-23-17-12-18-24-35/h10-24,36-45H,25-28H2,1-9H3/t36-,37-,38-,39-,40+,41+,42-,43-,44-,45+/m1/s1
• InChIKey: VDVCRELFNUTYCL-UOOSJYMYSA-N
• XLogP: 5.40
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.02
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate (CID 101154963) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccccc2)O[C@H](CO[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate?

The InChIKey is VDVCRELFNUTYCL-UOOSJYMYSA-N. The full InChI is InChI=1S/C46H60O14SeSi/c1-29(47)55-40-39(52-26-34-21-15-11-16-22-34)37(28-54-62(8,9)46(5,6)7)59-44(42(40)57-31(3)49)53-27-36-38(51-25-33-19-13-10-14-20-33)41(56-30(2)48)43(58-32(4)50)45(60-36)61-35-23-17-12-18-24-35/h10-24,36-45H,25-28H2,1-9H3/t36-,37-,38-,39-,40+,41+,42-,43-,44-,45+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate?

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate has a molecular weight of 944.02 g/mol, XLogP of 5.40, 18 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)-5-acetyloxy-2-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-phenylselanyloxan-4-yl] acetate is sourced from PubChem (CID 101154963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).