(4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C47H53NO10 — CID 102124257

About (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 102124257) has the molecular formula C47H53NO10 and a molecular weight of 791.94 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 102124257
• Molecular Formula: C47H53NO10
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.37
• IUPAC Name: (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: CO[C@H]1O[C@H](CO[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2n2c(C)ccc2C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H53NO10/c1-31-24-25-32(2)48(31)39-40(49)41-37(29-54-45(58-41)36-22-14-7-15-23-36)56-46(39)55-30-38-42(51-26-33-16-8-4-9-17-33)43(52-27-34-18-10-5-11-19-34)44(47(50-3)57-38)53-28-35-20-12-6-13-21-35/h4-25,37-47,49H,26-30H2,1-3H3/t37-,38-,39-,40-,41-,42-,43+,44-,45?,46-,47+/m1/s1
• InChIKey: FDOMKJYUHYZGAD-RNUGQCMESA-N
• XLogP: 6.99
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 102124257) is (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CO[C@H]1O[C@H](CO[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2n2c(C)ccc2C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is FDOMKJYUHYZGAD-RNUGQCMESA-N. The full InChI is InChI=1S/C47H53NO10/c1-31-24-25-32(2)48(31)39-40(49)41-37(29-54-45(58-41)36-22-14-7-15-23-36)56-46(39)55-30-38-42(51-26-33-16-8-4-9-17-33)43(52-27-34-18-10-5-11-19-34)44(47(50-3)57-38)53-28-35-20-12-6-13-21-35/h4-25,37-47,49H,26-30H2,1-3H3/t37-,38-,39-,40-,41-,42-,43+,44-,45?,46-,47+/m1/s1.

What are the key properties of (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 791.94 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,8R,8aS)-7-(2,5-dimethylpyrrol-1-yl)-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 102124257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).