methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate

C38H52O26 — CID 59391585

About methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate

methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (PubChem CID 59391585) has the molecular formula C38H52O26 and a molecular weight of 924.81 g/mol. Its IUPAC name is methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
• PubChem CID: 59391585
• Molecular Formula: C38H52O26
• Molecular Weight: 924.81 g/mol
• Exact Mass: 924.27
• IUPAC Name: methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
• SMILES: COC(=O)C1(C)OC2C(OC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](O[C@@H]4OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C4OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)[C@@H](CO)O[C@@H]2O1
• InChI: InChI=1S/C38H52O26/c1-14(40)50-12-23-26(52-16(3)42)28(53-17(4)43)31(56-20(7)46)35(59-23)62-27-24(13-51-15(2)41)60-34(32(57-21(8)47)29(27)54-18(5)44)61-25-22(11-39)58-36-33(30(25)55-19(6)45)63-38(9,64-36)37(48)49-10/h22-36,39H,11-13H2,1-10H3/t22-,23?,24?,25-,26+,27+,28+,29+,30?,31?,32?,33?,34+,35+,36-,38?/m1/s1
• InChIKey: FXQQGGFYIBPHFN-GUPLAUSXSA-N
• XLogP: -2.06
• TPSA: 321.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.81
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The IUPAC name of methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (CID 59391585) is methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

What is the SMILES notation for methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The canonical SMILES for methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is COC(=O)C1(C)OC2C(OC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](O[C@@H]4OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C4OC(C)=O)[C@H](OC(C)=O)C3OC(C)=O)[C@@H](CO)O[C@@H]2O1.

What is the InChIKey of methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The InChIKey is FXQQGGFYIBPHFN-GUPLAUSXSA-N. The full InChI is InChI=1S/C38H52O26/c1-14(40)50-12-23-26(52-16(3)42)28(53-17(4)43)31(56-20(7)46)35(59-23)62-27-24(13-51-15(2)41)60-34(32(57-21(8)47)29(27)54-18(5)44)61-25-22(11-39)58-36-33(30(25)55-19(6)45)63-38(9,64-36)37(48)49-10/h22-36,39H,11-13H2,1-10H3/t22-,23?,24?,25-,26+,27+,28+,29+,30?,31?,32?,33?,34+,35+,36-,38?/m1/s1.

What are the key properties of methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate has a molecular weight of 924.81 g/mol, XLogP of -2.06, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5R,6R)-7-acetyloxy-6-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is sourced from PubChem (CID 59391585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).