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

C45H58O26 — CID 89041394

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

methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (PubChem CID 89041394) has the molecular formula C45H58O26 and a molecular weight of 1014.93 g/mol. Its IUPAC name is methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate
• PubChem CID: 89041394
• Molecular Formula: C45H58O26
• Molecular Weight: 1014.93 g/mol
• Exact Mass: 1014.32
• IUPAC Name: methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-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](COCc3ccccc3)O[C@@H]2O1
• InChI: InChI=1S/C45H58O26/c1-20(46)57-18-30-32(59-22(3)48)35(60-23(4)49)38(63-26(7)52)41(65-30)69-34-31(19-58-21(2)47)66-42(39(64-27(8)53)36(34)61-24(5)50)68-33-29(17-56-16-28-14-12-11-13-15-28)67-43-40(37(33)62-25(6)51)70-45(9,71-43)44(54)55-10/h11-15,29-43H,16-19H2,1-10H3/t29-,30?,31?,32-,33+,34-,35+,36+,37?,38?,39?,40?,41+,42-,43+,45?/m0/s1
• InChIKey: YYKYRVNBMZDLSF-AICWZEEGSA-N
• XLogP: 0.17
• TPSA: 310.54 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.93
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	0
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,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate?

The IUPAC name of methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate (CID 89041394) is methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate.

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

The canonical SMILES for methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-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](COCc3ccccc3)O[C@@H]2O1.

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

The InChIKey is YYKYRVNBMZDLSF-AICWZEEGSA-N. The full InChI is InChI=1S/C45H58O26/c1-20(46)57-18-30-32(59-22(3)48)35(60-23(4)49)38(63-26(7)52)41(65-30)69-34-31(19-58-21(2)47)66-42(39(64-27(8)53)36(34)61-24(5)50)68-33-29(17-56-16-28-14-12-11-13-15-28)67-43-40(37(33)62-25(6)51)70-45(9,71-43)44(54)55-10/h11-15,29-43H,16-19H2,1-10H3/t29-,30?,31?,32-,33+,34-,35+,36+,37?,38?,39?,40?,41+,42-,43+,45?/m0/s1.

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

methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate has a molecular weight of 1014.93 g/mol, XLogP of 0.17, 19 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,5S,6R)-7-acetyloxy-6-[(2S,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-carboxylate is sourced from PubChem (CID 89041394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).