5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

C25H30O14 — CID 146116027

About 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 146116027) has the molecular formula C25H30O14 and a molecular weight of 554.50 g/mol. Its IUPAC name is 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 146116027
• Molecular Formula: C25H30O14
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(O)cc1)OCC1(O)CC(O)C2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21
• InChI: InChI=1S/C25H30O14/c26-8-15-19(30)20(31)21(32)24(38-15)39-23-18-17(13(9-36-23)22(33)34)14(28)7-25(18,35)10-37-16(29)6-3-11-1-4-12(27)5-2-11/h1-6,9,14-15,17-21,23-24,26-28,30-32,35H,7-8,10H2,(H,33,34)/b6-3+/t14?,15-,17?,18?,19-,20+,21-,23?,24+,25?/m1/s1
• InChIKey: WBMJBOLXSFUFQE-RUKRILMPSA-N
• XLogP: -2.18
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The IUPAC name of 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 146116027) is 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

What is the SMILES notation for 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The canonical SMILES for 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is O=C(/C=C/c1ccc(O)cc1)OCC1(O)CC(O)C2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21.

What is the InChIKey of 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The InChIKey is WBMJBOLXSFUFQE-RUKRILMPSA-N. The full InChI is InChI=1S/C25H30O14/c26-8-15-19(30)20(31)21(32)24(38-15)39-23-18-17(13(9-36-23)22(33)34)14(28)7-25(18,35)10-37-16(29)6-3-11-1-4-12(27)5-2-11/h1-6,9,14-15,17-21,23-24,26-28,30-32,35H,7-8,10H2,(H,33,34)/b6-3+/t14?,15-,17?,18?,19-,20+,21-,23?,24+,25?/m1/s1.

What are the key properties of 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 554.50 g/mol, XLogP of -2.18, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 146116027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).