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

C26H30O14 — CID 171329304

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

5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 171329304) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 171329304
• Molecular Formula: C26H30O14
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
• SMILES: COc1cc(C=CC(=O)OCC2=CC(O)C3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C23)ccc1O
• InChI: InChI=1S/C26H30O14/c1-36-16-6-11(2-4-14(16)28)3-5-18(30)37-9-12-7-15(29)20-13(24(34)35)10-38-25(19(12)20)40-26-23(33)22(32)21(31)17(8-27)39-26/h2-7,10,15,17,19-23,25-29,31-33H,8-9H2,1H3,(H,34,35)
• InChIKey: KUXQVYZFGZMYDL-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 171329304) is 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

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

The canonical SMILES for 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is COc1cc(C=CC(=O)OCC2=CC(O)C3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C23)ccc1O.

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

The InChIKey is KUXQVYZFGZMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O14/c1-36-16-6-11(2-4-14(16)28)3-5-18(30)37-9-12-7-15(29)20-13(24(34)35)10-38-25(19(12)20)40-26-23(33)22(32)21(31)17(8-27)39-26/h2-7,10,15,17,19-23,25-29,31-33H,8-9H2,1H3,(H,34,35).

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

5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 566.51 g/mol, XLogP of -1.37, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-7-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 171329304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).