[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C85H106N2O27Si — CID 101003980

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 101003980) has the molecular formula C85H106N2O27Si and a molecular weight of 1615.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 101003980
• Molecular Formula: C85H106N2O27Si
• Molecular Weight: 1615.86 g/mol
• Exact Mass: 1614.68
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N3C(=O)C(C)C(C)C3=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](N5C(=O)C(C)C(C)C5=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]4COCc4ccccc4)O[C@@H]4COC(c5ccccc5)O[C@H]34)O[C@@H]2COCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C85H106N2O27Si/c1-47-48(2)77(94)86(76(47)93)64-71(100-41-57-33-23-16-24-34-57)68(112-84-75(105-54(8)91)74(104-53(7)90)70(103-52(6)89)62(109-84)45-99-51(5)88)60(43-97-39-55-29-19-14-20-30-55)106-81(64)113-73-66(92)83(108-63-46-102-80(110-69(63)73)59-37-27-18-28-38-59)111-67-61(44-98-40-56-31-21-15-22-32-56)107-82(114-115(12,13)85(9,10)11)65(87-78(95)49(3)50(4)79(87)96)72(67)101-42-58-35-25-17-26-36-58/h14-38,47-50,60-75,80-84,92H,39-46H2,1-13H3/t47?,48?,49?,50?,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74+,75-,80?,81+,82+,83+,84+/m1/s1
• InChIKey: QEHUNPMTTOMGOP-OOZCPLJCSA-N
• XLogP: 8.52
• TPSA: 329.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.86
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 101003980) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N3C(=O)C(C)C(C)C3=O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](N5C(=O)C(C)C(C)C5=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]4COCc4ccccc4)O[C@@H]4COC(c5ccccc5)O[C@H]34)O[C@@H]2COCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is QEHUNPMTTOMGOP-OOZCPLJCSA-N. The full InChI is InChI=1S/C85H106N2O27Si/c1-47-48(2)77(94)86(76(47)93)64-71(100-41-57-33-23-16-24-34-57)68(112-84-75(105-54(8)91)74(104-53(7)90)70(103-52(6)89)62(109-84)45-99-51(5)88)60(43-97-39-55-29-19-14-20-30-55)106-81(64)113-73-66(92)83(108-63-46-102-80(110-69(63)73)59-37-27-18-28-38-59)111-67-61(44-98-40-56-31-21-15-22-32-56)107-82(114-115(12,13)85(9,10)11)65(87-78(95)49(3)50(4)79(87)96)72(67)101-42-58-35-25-17-26-36-58/h14-38,47-50,60-75,80-84,92H,39-46H2,1-13H3/t47?,48?,49?,50?,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74+,75-,80?,81+,82+,83+,84+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1615.86 g/mol, XLogP of 8.52, 30 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101003980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).