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

C18H24O12 — CID 163021693

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

7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 163021693) has the molecular formula C18H24O12 and a molecular weight of 432.38 g/mol. Its IUPAC name is 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 163021693
• Molecular Formula: C18H24O12
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.13
• IUPAC Name: 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• SMILES: CC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(OC3C(CO)OC(O)C(O)C3O)C12
• InChI: InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(24)25)5-28-18(11(7)12)30-15-10(3-19)29-17(26)14(23)13(15)22/h2,5,9-15,17-19,21-23,26H,3-4H2,1H3,(H,24,25)
• InChIKey: CYAQMLMTRMBJTQ-UHFFFAOYSA-N
• XLogP: -2.78
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 163021693) is 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

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

The canonical SMILES for 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is CC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(OC3C(CO)OC(O)C(O)C3O)C12.

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

The InChIKey is CYAQMLMTRMBJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(24)25)5-28-18(11(7)12)30-15-10(3-19)29-17(26)14(23)13(15)22/h2,5,9-15,17-19,21-23,26H,3-4H2,1H3,(H,24,25).

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

7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 432.38 g/mol, XLogP of -2.78, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(acetyloxymethyl)-5-hydroxy-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 163021693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).