[(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate

C39H54O12 — CID 90112440

About [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate

[(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate (PubChem CID 90112440) has the molecular formula C39H54O12 and a molecular weight of 714.85 g/mol. Its IUPAC name is [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate.

Molecular Properties

• Compound Name: [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
• PubChem CID: 90112440
• Molecular Formula: C39H54O12
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.36
• IUPAC Name: [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C39H54O12/c1-6-7-8-9-16-21-29(40)46-34-32(42-22-25-17-12-10-13-18-25)30-27(23-43-36(47-30)26-19-14-11-15-20-26)45-37(34)48-35(41)33-31(50-39(4,5)51-33)28-24-44-38(2,3)49-28/h10-15,17-20,27-28,30-37,41H,6-9,16,21-24H2,1-5H3/t27-,28-,30-,31-,32+,33+,34+,35?,36?,37+/m1/s1
• InChIKey: DTCJPDUGHSFCNL-JXWVRWFRSA-N
• XLogP: 5.69
• TPSA: 129.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?

The IUPAC name of [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate (CID 90112440) is [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate.

What is the SMILES notation for [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?

The canonical SMILES for [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.

What is the InChIKey of [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?

The InChIKey is DTCJPDUGHSFCNL-JXWVRWFRSA-N. The full InChI is InChI=1S/C39H54O12/c1-6-7-8-9-16-21-29(40)46-34-32(42-22-25-17-12-10-13-18-25)30-27(23-43-36(47-30)26-19-14-11-15-20-26)45-37(34)48-35(41)33-31(50-39(4,5)51-33)28-24-44-38(2,3)49-28/h10-15,17-20,27-28,30-37,41H,6-9,16,21-24H2,1-5H3/t27-,28-,30-,31-,32+,33+,34+,35?,36?,37+/m1/s1.

What are the key properties of [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate?

[(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate has a molecular weight of 714.85 g/mol, XLogP of 5.69, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7S,8S,8aR)-6-[[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate is sourced from PubChem (CID 90112440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).