[(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C36H50O24 — CID 124708452

About [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 124708452) has the molecular formula C36H50O24 and a molecular weight of 866.77 g/mol. Its IUPAC name is [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• PubChem CID: 124708452
• Molecular Formula: C36H50O24
• Molecular Weight: 866.77 g/mol
• Exact Mass: 866.27
• IUPAC Name: [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H]2O[C@](C)(O[C@@H]3[C@H](O)[C@H](CO[C@@]4(C)O[C@H]5O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]5O4)O[C@@H]4O[C@H](C)O[C@H]43)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H50O24/c1-13(37)44-10-21-24(47-15(3)39)27(49-17(5)41)30-33(54-21)59-35(8,57-30)46-12-20-23(43)26(29-32(53-20)52-19(7)51-29)56-36(9)58-31-28(50-18(6)42)25(48-16(4)40)22(11-45-14(2)38)55-34(31)60-36/h19-34,43H,10-12H2,1-9H3/t19-,20+,21+,22+,23-,24+,25-,26-,27?,28+,29+,30+,31-,32+,33-,34+,35-,36-/m1/s1
• InChIKey: GUEJEOVUOUKNBF-LOMSJONGSA-N
• XLogP: -1.28
• TPSA: 279.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.77
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	1
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 [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

The IUPAC name of [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 124708452) is [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

What is the SMILES notation for [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

The canonical SMILES for [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H]2O[C@](C)(O[C@@H]3[C@H](O)[C@H](CO[C@@]4(C)O[C@H]5O[C@@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]5O4)O[C@@H]4O[C@H](C)O[C@H]43)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

The InChIKey is GUEJEOVUOUKNBF-LOMSJONGSA-N. The full InChI is InChI=1S/C36H50O24/c1-13(37)44-10-21-24(47-15(3)39)27(49-17(5)41)30-33(54-21)59-35(8,57-30)46-12-20-23(43)26(29-32(53-20)52-19(7)51-29)56-36(9)58-31-28(50-18(6)42)25(48-16(4)40)22(11-45-14(2)38)55-34(31)60-36/h19-34,43H,10-12H2,1-9H3/t19-,20+,21+,22+,23-,24+,25-,26-,27?,28+,29+,30+,31-,32+,33-,34+,35-,36-/m1/s1.

What are the key properties of [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

[(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 866.77 g/mol, XLogP of -1.28, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3aR,5S,6S,7R,7aS)-2-[[(2R,3aR,5S,6R,7R,7aS)-7-[[(2R,3aS,5S,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-6-hydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 124708452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).