[3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate

C27H34O15 — CID 3699157

About [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 3699157) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 3699157
• Molecular Formula: C27H34O15
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.19
• IUPAC Name: [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1=CC(OC(C)=O)C2C=COC(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C12
• InChI: InChI=1S/C27H34O15/c1-12(28)35-10-18-9-20(37-14(3)30)19-7-8-34-26(22(18)19)42-27-25(40-17(6)33)24(39-16(5)32)23(38-15(4)31)21(41-27)11-36-13(2)29/h7-9,19-27H,10-11H2,1-6H3
• InChIKey: QDMIKXRCDANJJI-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate (CID 3699157) is [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1=CC(OC(C)=O)C2C=COC(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C12.

What is the InChIKey of [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is QDMIKXRCDANJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O15/c1-12(28)35-10-18-9-20(37-14(3)30)19-7-8-34-26(22(18)19)42-27-25(40-17(6)33)24(39-16(5)32)23(38-15(4)31)21(41-27)11-36-13(2)29/h7-9,19-27H,10-11H2,1-6H3.

What are the key properties of [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 598.55 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3699157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).