(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

C40H43FO11 — CID 56624915

About (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol (PubChem CID 56624915) has the molecular formula C40H43FO11 and a molecular weight of 718.77 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol.

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
• PubChem CID: 56624915
• Molecular Formula: C40H43FO11
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.28
• IUPAC Name: (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
• SMILES: OC(F)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C40H43FO11/c41-37(43)35-33(45-21-25-13-5-1-6-14-25)34(46-22-26-15-7-2-8-16-26)36(47-23-27-17-9-3-10-18-27)40(52-35)51-32-30(42)31-29(49-38(32)44)24-48-39(50-31)28-19-11-4-12-20-28/h1-20,29-40,42-44H,21-24H2/t29-,30+,31-,32-,33+,34+,35+,36-,37?,38+,39?,40+/m1/s1
• InChIKey: KTODFMUBYCZURA-LWCHMFFXSA-N
• XLogP: 4.33
• TPSA: 134.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?

The IUPAC name of (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol (CID 56624915) is (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol.

What is the SMILES notation for (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?

The canonical SMILES for (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol is OC(F)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?

The InChIKey is KTODFMUBYCZURA-LWCHMFFXSA-N. The full InChI is InChI=1S/C40H43FO11/c41-37(43)35-33(45-21-25-13-5-1-6-14-25)34(46-22-26-15-7-2-8-16-26)36(47-23-27-17-9-3-10-18-27)40(52-35)51-32-30(42)31-29(49-38(32)44)24-48-39(50-31)28-19-11-4-12-20-28/h1-20,29-40,42-44H,21-24H2/t29-,30+,31-,32-,33+,34+,35+,36-,37?,38+,39?,40+/m1/s1.

What are the key properties of (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol?

(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol has a molecular weight of 718.77 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol is sourced from PubChem (CID 56624915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).