[(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate

C38H51ClO25 — CID 10819682

About [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate

[(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate (PubChem CID 10819682) has the molecular formula C38H51ClO25 and a molecular weight of 943.25 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate
• PubChem CID: 10819682
• Molecular Formula: C38H51ClO25
• Molecular Weight: 943.25 g/mol
• Exact Mass: 942.24
• IUPAC Name: [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2OC(C)(O[C@@H]3[C@H]4OC(C)O[C@H]4O[C@H](COC4(C)O[C@H]5O[C@H](COC(=O)CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O4)[C@H]3OC(C)=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H51ClO25/c1-14(40)47-11-21-25(50-15(2)41)29(54-19(6)45)33-36(58-21)64-38(9,62-33)60-30-27(52-17(4)43)23(57-34-31(30)55-20(7)56-34)13-49-37(8)61-32-28(53-18(5)44)26(51-16(3)42)22(59-35(32)63-37)12-48-24(46)10-39/h20-23,25-36H,10-13H2,1-9H3/t20?,21-,22-,23-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36-,37?,38?/m1/s1
• InChIKey: UZINXNHBFPJKJQ-CEYNGBSMSA-N
• XLogP: -0.49
• TPSA: 285.63 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.25
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate?

The IUPAC name of [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate (CID 10819682) is [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate.

What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate?

The canonical SMILES for [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate is CC(=O)OC[C@H]1O[C@@H]2OC(C)(O[C@@H]3[C@H]4OC(C)O[C@H]4O[C@H](COC4(C)O[C@H]5O[C@H](COC(=O)CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O4)[C@H]3OC(C)=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate?

The InChIKey is UZINXNHBFPJKJQ-CEYNGBSMSA-N. The full InChI is InChI=1S/C38H51ClO25/c1-14(40)47-11-21-25(50-15(2)41)29(54-19(6)45)33-36(58-21)64-38(9,62-33)60-30-27(52-17(4)43)23(57-34-31(30)55-20(7)56-34)13-49-37(8)61-32-28(53-18(5)44)26(51-16(3)42)22(59-35(32)63-37)12-48-24(46)10-39/h20-23,25-36H,10-13H2,1-9H3/t20?,21-,22-,23-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36-,37?,38?/m1/s1.

What are the key properties of [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate?

[(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate has a molecular weight of 943.25 g/mol, XLogP of -0.49, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7S,7aR)-2-[[(3aR,5R,6R,7S,7aR)-7-[[(3aR,5R,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-acetyloxy-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 2-chloroacetate is sourced from PubChem (CID 10819682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).