[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate

C17H24O10 — CID 14861234

About [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate

[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate (PubChem CID 14861234) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate.

Molecular Properties

• Compound Name: [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
• PubChem CID: 14861234
• Molecular Formula: C17H24O10
• Molecular Weight: 388.37 g/mol
• Exact Mass: 388.14
• IUPAC Name: [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
• SMILES: CC(=O)OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12
• InChI: InChI=1S/C17H24O10/c1-7(20)25-10-4-8(5-18)12-9(10)2-3-24-16(12)27-17-15(23)14(22)13(21)11(6-19)26-17/h2-4,9-19,21-23H,5-6H2,1H3
• InChIKey: DSSROTZNBIUOAZ-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.37
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate (CID 14861234) is [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate.

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

The canonical SMILES for [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate is CC(=O)OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12.

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

The InChIKey is DSSROTZNBIUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O10/c1-7(20)25-10-4-8(5-18)12-9(10)2-3-24-16(12)27-17-15(23)14(22)13(21)11(6-19)26-17/h2-4,9-19,21-23H,5-6H2,1H3.

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

[7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate has a molecular weight of 388.37 g/mol, XLogP of -2.23, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate is sourced from PubChem (CID 14861234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).