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

C67H73NO21 — CID 10630184

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

[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10630184) has the molecular formula C67H73NO21 and a molecular weight of 1228.31 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 10630184
• Molecular Formula: C67H73NO21
• Molecular Weight: 1228.31 g/mol
• Exact Mass: 1227.47
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)O[C@@H]3COCc3ccccc3)[C@@H]2N2C(=O)C(C)=C(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C67H73NO21/c1-39-40(2)63(74)68(62(39)73)53-57(89-67-61(83-44(6)72)59(82-43(5)71)56(81-42(4)70)51(86-67)37-76-41(3)69)54-52(38-80-64(87-54)49-30-20-11-21-31-49)84-65(53)88-55-50(36-75-32-45-22-12-7-13-23-45)85-66(79-35-48-28-18-10-19-29-48)60(78-34-47-26-16-9-17-27-47)58(55)77-33-46-24-14-8-15-25-46/h7-31,50-61,64-67H,32-38H2,1-6H3/t50-,51-,52-,53-,54-,55-,56+,57-,58+,59+,60-,61-,64-,65+,66-,67+/m1/s1
• InChIKey: QWMGJNJRXZIUDW-BLIXZAKHSA-N
• XLogP: 7.08
• TPSA: 244.11 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.31
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10630184) is [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)O[C@@H]3COCc3ccccc3)[C@@H]2N2C(=O)C(C)=C(C)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is QWMGJNJRXZIUDW-BLIXZAKHSA-N. The full InChI is InChI=1S/C67H73NO21/c1-39-40(2)63(74)68(62(39)73)53-57(89-67-61(83-44(6)72)59(82-43(5)71)56(81-42(4)70)51(86-67)37-76-41(3)69)54-52(38-80-64(87-54)49-30-20-11-21-31-49)84-65(53)88-55-50(36-75-32-45-22-12-7-13-23-45)85-66(79-35-48-28-18-10-19-29-48)60(78-34-47-26-16-9-17-27-47)58(55)77-33-46-24-14-8-15-25-46/h7-31,50-61,64-67H,32-38H2,1-6H3/t50-,51-,52-,53-,54-,55-,56+,57-,58+,59+,60-,61-,64-,65+,66-,67+/m1/s1.

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

[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1228.31 g/mol, XLogP of 7.08, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6S,7R,8R,8aS)-7-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-phenyl-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10630184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).