methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate

C57H68O23SSi — CID 102304781

About methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate

methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate (PubChem CID 102304781) has the molecular formula C57H68O23SSi and a molecular weight of 1181.30 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate
• PubChem CID: 102304781
• Molecular Formula: C57H68O23SSi
• Molecular Weight: 1181.30 g/mol
• Exact Mass: 1180.36
• IUPAC Name: methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H]([C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H]([C@@H](O)C3=C[C@@H]4O[C@H](C3=O)[C@H](OCc3ccccc3)[C@H]4O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)OC)[C@H]2S(=O)(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C57H68O23SSi/c1-29(58)72-42-38(43(73-30(2)59)47-48(74-31(3)60)49(79-54(64)34-23-17-13-18-24-34)50(75-32(4)61)51(78-47)55(65)69-8)53(81(67,68)35-25-19-14-20-26-35)52(56(66)70-9)77-44(42)39(62)36-27-37-41(80-82(10,11)57(5,6)7)46(45(76-37)40(36)63)71-28-33-21-15-12-16-22-33/h12-27,37-39,41-53,62H,28H2,1-11H3/t37-,38-,39-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52+,53-/m0/s1
• InChIKey: ZYOYVKUGIRGEMW-XIZJQDFFSA-N
• XLogP: 3.89
• TPSA: 301.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.30
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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 methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate (CID 102304781) is methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H]([C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H]([C@@H](O)C3=C[C@@H]4O[C@H](C3=O)[C@H](OCc3ccccc3)[C@H]4O[Si](C)(C)C(C)(C)C)O[C@@H](C(=O)OC)[C@H]2S(=O)(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate?

The InChIKey is ZYOYVKUGIRGEMW-XIZJQDFFSA-N. The full InChI is InChI=1S/C57H68O23SSi/c1-29(58)72-42-38(43(73-30(2)59)47-48(74-31(3)60)49(79-54(64)34-23-17-13-18-24-34)50(75-32(4)61)51(78-47)55(65)69-8)53(81(67,68)35-25-19-14-20-26-35)52(56(66)70-9)77-44(42)39(62)36-27-37-41(80-82(10,11)57(5,6)7)46(45(76-37)40(36)63)71-28-33-21-15-12-16-22-33/h12-27,37-39,41-53,62H,28H2,1-11H3/t37-,38-,39-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52+,53-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate?

methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate has a molecular weight of 1181.30 g/mol, XLogP of 3.89, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5S,6S)-5-acetyloxy-4-[(S)-acetyloxy-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-benzoyloxy-6-methoxycarbonyloxan-2-yl]methyl]-3-(benzenesulfonyl)-6-[(S)-[(1S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-2-en-3-yl]-hydroxymethyl]oxane-2-carboxylate is sourced from PubChem (CID 102304781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).