methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate

C43H50O10 — CID 129142278

About methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate

methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate (PubChem CID 129142278) has the molecular formula C43H50O10 and a molecular weight of 726.86 g/mol. Its IUPAC name is methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate.

Molecular Properties

• Compound Name: methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate
• PubChem CID: 129142278
• Molecular Formula: C43H50O10
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.34
• IUPAC Name: methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate
• SMILES: COC(=O)CCC[C@@H](O)[C@H](CCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C43H50O10/c1-46-38(45)24-14-23-35(44)36(48-27-31-15-6-2-7-16-31)25-26-47-43-41(50-29-33-19-10-4-11-20-33)40(49-28-32-17-8-3-9-18-32)39-37(52-43)30-51-42(53-39)34-21-12-5-13-22-34/h2-13,15-22,35-37,39-44H,14,23-30H2,1H3/t35-,36+,37?,39+,40?,41?,42?,43+/m1/s1
• InChIKey: PPPJTGQKLVQVSF-LIWLZDHBSA-N
• XLogP: 6.69
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate?

The IUPAC name of methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate (CID 129142278) is methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate.

What is the SMILES notation for methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate?

The canonical SMILES for methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate is COC(=O)CCC[C@@H](O)[C@H](CCO[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate?

The InChIKey is PPPJTGQKLVQVSF-LIWLZDHBSA-N. The full InChI is InChI=1S/C43H50O10/c1-46-38(45)24-14-23-35(44)36(48-27-31-15-6-2-7-16-31)25-26-47-43-41(50-29-33-19-10-4-11-20-33)40(49-28-32-17-8-3-9-18-32)39-37(52-43)30-51-42(53-39)34-21-12-5-13-22-34/h2-13,15-22,35-37,39-44H,14,23-30H2,1H3/t35-,36+,37?,39+,40?,41?,42?,43+/m1/s1.

What are the key properties of methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate?

methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate has a molecular weight of 726.86 g/mol, XLogP of 6.69, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate is sourced from PubChem (CID 129142278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).