[(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C61H64O14 — CID 10079714

About [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 10079714) has the molecular formula C61H64O14 and a molecular weight of 1021.17 g/mol. Its IUPAC name is [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• PubChem CID: 10079714
• Molecular Formula: C61H64O14
• Molecular Weight: 1021.17 g/mol
• Exact Mass: 1020.43
• IUPAC Name: [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C61H64O14/c1-42(62)72-58-56(75-60-57(68-38-47-28-16-6-17-29-47)54(67-37-46-26-14-5-15-27-46)51(40-70-60)65-35-44-22-10-3-11-23-44)55-52(41-69-59(74-55)48-30-18-7-19-31-48)73-61(58)71-39-50-53(66-36-45-24-12-4-13-25-45)49(32-33-63-50)64-34-43-20-8-2-9-21-43/h2-33,49-61H,34-41H2,1H3/t49-,50-,51-,52-,53+,54+,55-,56+,57-,58+,59-,60+,61-/m1/s1
• InChIKey: FPMZPTPZLPUILG-KWDGFDGNSA-N
• XLogP: 9.35
• TPSA: 137.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.17
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 10079714) is [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

What is the SMILES notation for [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The canonical SMILES for [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is CC(=O)O[C@@H]1[C@H](OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The InChIKey is FPMZPTPZLPUILG-KWDGFDGNSA-N. The full InChI is InChI=1S/C61H64O14/c1-42(62)72-58-56(75-60-57(68-38-47-28-16-6-17-29-47)54(67-37-46-26-14-5-15-27-46)51(40-70-60)65-35-44-22-10-3-11-23-44)55-52(41-69-59(74-55)48-30-18-7-19-31-48)73-61(58)71-39-50-53(66-36-45-24-12-4-13-25-45)49(32-33-63-50)64-34-43-20-8-2-9-21-43/h2-33,49-61H,34-41H2,1H3/t49-,50-,51-,52-,53+,54+,55-,56+,57-,58+,59-,60+,61-/m1/s1.

What are the key properties of [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

[(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 1021.17 g/mol, XLogP of 9.35, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7S,8S,8aR)-6-[[(2R,3S,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy]-2-phenyl-8-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 10079714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).