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

C26H30O13 — CID 163090965

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

methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 163090965) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 163090965
• Molecular Formula: C26H30O13
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.17
• IUPAC Name: methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C2C(CO)=CC(O)C12
• InChI: InChI=1S/C26H30O13/c1-35-24(34)15-10-37-25(19-13(9-27)8-16(29)20(15)19)39-26-23(33)22(32)21(31)17(38-26)11-36-18(30)7-4-12-2-5-14(28)6-3-12/h2-8,10,16-17,19-23,25-29,31-33H,9,11H2,1H3
• InChIKey: FBVHDKRFONUDDG-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
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 methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 163090965) is methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C2C(CO)=CC(O)C12.

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

The InChIKey is FBVHDKRFONUDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O13/c1-35-24(34)15-10-37-25(19-13(9-27)8-16(29)20(15)19)39-26-23(33)22(32)21(31)17(38-26)11-36-18(30)7-4-12-2-5-14(28)6-3-12/h2-8,10,16-17,19-23,25-29,31-33H,9,11H2,1H3.

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

methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 550.51 g/mol, XLogP of -1.29, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 163090965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).