[(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)

C45H63BO14Y2-2 — CID 167606685

About [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)

[(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium) (PubChem CID 167606685) has the molecular formula C45H63BO14Y2-2 and a molecular weight of 1016.61 g/mol. Its IUPAC name is [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium).

Molecular Properties

• Compound Name: [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)
• PubChem CID: 167606685
• Molecular Formula: C45H63BO14Y2-2
• Molecular Weight: 1016.61 g/mol
• Exact Mass: 1016.24
• IUPAC Name: [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)
• SMILES: CC(=O)OCC1O[C@H](Oc2[c-]cc(B3OC(C)(C)C(C)(C)O3)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OCC1O[C@H](Oc2[c-]cc(C)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.[Y].[Y]
• InChI: InChI=1S/C25H36BO8.C20H27O6.2Y/c1-14-12-19(26-33-24(6,7)25(8,9)34-26)10-11-20(14)31-23-22(30-18(5)28)16(3)15(2)21(32-23)13-29-17(4)27;1-11-7-8-17(12(2)9-11)25-20-19(24-16(6)22)14(4)13(3)18(26-20)10-23-15(5)21;;/h10,12,15-16,21-23H,13H2,1-9H3;7,9,13-14,18-20H,10H2,1-6H3;;/q2*-1;;/t15-,16-,21?,22?,23-;13-,14-,18?,19?,20-;;/m00../s1
• InChIKey: XYUZWIJFKIVRKW-DXPUPWFISA-N
• XLogP: 5.93
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)?

The IUPAC name of [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium) (CID 167606685) is [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium).

What is the SMILES notation for [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)?

The canonical SMILES for [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium) is CC(=O)OCC1O[C@H](Oc2[c-]cc(B3OC(C)(C)C(C)(C)O3)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OCC1O[C@H](Oc2[c-]cc(C)cc2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.[Y].[Y].

What is the InChIKey of [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)?

The InChIKey is XYUZWIJFKIVRKW-DXPUPWFISA-N. The full InChI is InChI=1S/C25H36BO8.C20H27O6.2Y/c1-14-12-19(26-33-24(6,7)25(8,9)34-26)10-11-20(14)31-23-22(30-18(5)28)16(3)15(2)21(32-23)13-29-17(4)27;1-11-7-8-17(12(2)9-11)25-20-19(24-16(6)22)14(4)13(3)18(26-20)10-23-15(5)21;;/h10,12,15-16,21-23H,13H2,1-9H3;7,9,13-14,18-20H,10H2,1-6H3;;/q2*-1;;/t15-,16-,21?,22?,23-;13-,14-,18?,19?,20-;;/m00../s1.

What are the key properties of [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium)?

[(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium) has a molecular weight of 1016.61 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-5-acetyloxy-6-(2,4-dimethylbenzene-6-id-1-yl)oxy-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-3,4-dimethyl-6-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]oxyoxan-2-yl]methyl acetate;bis(yttrium) is sourced from PubChem (CID 167606685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).