[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C67H76O28 — CID 89402264

About [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 89402264) has the molecular formula C67H76O28 and a molecular weight of 1329.32 g/mol. Its IUPAC name is [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 89402264
• Molecular Formula: C67H76O28
• Molecular Weight: 1329.32 g/mol
• Exact Mass: 1328.45
• IUPAC Name: [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CC(=O)OCC1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](O[C@@H]3C(OC(=O)c4ccccc4)[C@H](O[C@@H]4C(C)[C@H](OCc5ccccc5)OC5COC(c6ccccc6)O[C@H]54)OC4COC(c5ccccc5)O[C@H]43)OC(COC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C67H76O28/c1-34-50(51-48(32-79-63(92-51)44-25-17-11-18-26-44)86-62(34)78-29-42-21-13-9-14-22-42)91-67-60(90-61(75)43-23-15-10-16-24-43)57(54-49(89-67)33-80-64(93-54)45-27-19-12-20-28-45)95-66-59(85-41(8)74)56(53(82-38(5)71)47(88-66)31-77-36(3)69)94-65-58(84-40(7)73)55(83-39(6)72)52(81-37(4)70)46(87-65)30-76-35(2)68/h9-28,34,46-60,62-67H,29-33H2,1-8H3/t34?,46?,47?,48?,49?,50-,51-,52-,53-,54-,55+,56+,57+,58?,59?,60?,62-,63?,64?,65+,66+,67+/m1/s1
• InChIKey: UFOVPSAATDCAQZ-JNGLRERESA-N
• XLogP: 5.13
• TPSA: 321.16 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.32
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 89402264) is [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CC(=O)OCC1O[C@@H](O[C@@H]2C(OC(C)=O)[C@H](O[C@@H]3C(OC(=O)c4ccccc4)[C@H](O[C@@H]4C(C)[C@H](OCc5ccccc5)OC5COC(c6ccccc6)O[C@H]54)OC4COC(c5ccccc5)O[C@H]43)OC(COC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is UFOVPSAATDCAQZ-JNGLRERESA-N. The full InChI is InChI=1S/C67H76O28/c1-34-50(51-48(32-79-63(92-51)44-25-17-11-18-26-44)86-62(34)78-29-42-21-13-9-14-22-42)91-67-60(90-61(75)43-23-15-10-16-24-43)57(54-49(89-67)33-80-64(93-54)45-27-19-12-20-28-45)95-66-59(85-41(8)74)56(53(82-38(5)71)47(88-66)31-77-36(3)69)94-65-58(84-40(7)73)55(83-39(6)72)52(81-37(4)70)46(87-65)30-76-35(2)68/h9-28,34,46-60,62-67H,29-33H2,1-8H3/t34?,46?,47?,48?,49?,50-,51-,52-,53-,54-,55+,56+,57+,58?,59?,60?,62-,63?,64?,65+,66+,67+/m1/s1.

What are the key properties of [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 1329.32 g/mol, XLogP of 5.13, 22 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 89402264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).