[(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C53H76N2O23 — CID 160938513

About [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

[(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 160938513) has the molecular formula C53H76N2O23 and a molecular weight of 1109.18 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 160938513
• Molecular Formula: C53H76N2O23
• Molecular Weight: 1109.18 g/mol
• Exact Mass: 1108.48
• IUPAC Name: [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(=O)NC1[C@H](OCc2ccccc2)OC2COC(C)(C)O[C@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.CC1(C)OCC2O[C@@H](OCc3ccccc3)C(N)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@@H]2O1
• InChI: InChI=1S/C31H43NO13.C22H33NO10/c1-16-25(40-19(4)35)22(14-37-18(3)34)43-30(26(16)41-20(5)36)44-28-24(32-17(2)33)29(38-13-21-11-9-8-10-12-21)42-23-15-39-31(6,7)45-27(23)28;1-22(2)29-10-13-18(33-22)19(32-21-17(27)16(26)15(25)12(8-24)30-21)14(23)20(31-13)28-9-11-6-4-3-5-7-11/h8-12,16,22-30H,13-15H2,1-7H3,(H,32,33);3-7,12-21,24-27H,8-10,23H2,1-2H3/t16-,22?,23?,24?,25+,26?,27+,28+,29+,30-;12?,13?,14?,15-,16-,17?,18+,19+,20+,21-/m00/s1
• InChIKey: SUEPXLWIJJORPY-VJWWEITASA-N
• XLogP: 0.35
• TPSA: 325.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.18
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 160938513) is [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(=O)NC1[C@H](OCc2ccccc2)OC2COC(C)(C)O[C@H]2[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.CC1(C)OCC2O[C@@H](OCc3ccccc3)C(N)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@@H]2O1.

What is the InChIKey of [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SUEPXLWIJJORPY-VJWWEITASA-N. The full InChI is InChI=1S/C31H43NO13.C22H33NO10/c1-16-25(40-19(4)35)22(14-37-18(3)34)43-30(26(16)41-20(5)36)44-28-24(32-17(2)33)29(38-13-21-11-9-8-10-12-21)42-23-15-39-31(6,7)45-27(23)28;1-22(2)29-10-13-18(33-22)19(32-21-17(27)16(26)15(25)12(8-24)30-21)14(23)20(31-13)28-9-11-6-4-3-5-7-11/h8-12,16,22-30H,13-15H2,1-7H3,(H,32,33);3-7,12-21,24-27H,8-10,23H2,1-2H3/t16-,22?,23?,24?,25+,26?,27+,28+,29+,30-;12?,13?,14?,15-,16-,17?,18+,19+,20+,21-/m00/s1.

What are the key properties of [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

[(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1109.18 g/mol, XLogP of 0.35, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-6-[[(6R,8R,8aS)-7-acetamido-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-4-methyloxan-2-yl]methyl acetate;(2R,4S,5R)-2-[[(6R,8R,8aS)-7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 160938513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).