[3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate

C25H34O14 — CID 14396649

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

[3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 14396649) has the molecular formula C25H34O14 and a molecular weight of 558.53 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate
• PubChem CID: 14396649
• Molecular Formula: C25H34O14
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2OC=CC3C(OC(C)=O)CC(C)(O)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C25H34O14/c1-11(26)33-10-18-20(35-13(3)28)21(36-14(4)29)22(37-15(5)30)24(38-18)39-23-19-16(7-8-32-23)17(34-12(2)27)9-25(19,6)31/h7-8,16-24,31H,9-10H2,1-6H3
• InChIKey: JPYBMONFRHSCPI-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate (CID 14396649) is [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2OC=CC3C(OC(C)=O)CC(C)(O)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is JPYBMONFRHSCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O14/c1-11(26)33-10-18-20(35-13(3)28)21(36-14(4)29)22(37-15(5)30)24(38-18)39-23-19-16(7-8-32-23)17(34-12(2)27)9-25(19,6)31/h7-8,16-24,31H,9-10H2,1-6H3.

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

[3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 558.53 g/mol, XLogP of 0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[(5-acetyloxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14396649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).