methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C26H30O14 — CID 154790571

About methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 154790571) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 154790571
• Molecular Formula: C26H30O14
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)[C@@H]2C(COC(=O)/C=C/c3ccc(O)c(O)c3)=CC(O)[C@H]12
• InChI: InChI=1S/C26H30O14/c1-36-24(35)13-10-38-25(40-26-23(34)22(33)21(32)17(8-27)39-26)19-12(7-16(30)20(13)19)9-37-18(31)5-3-11-2-4-14(28)15(29)6-11/h2-7,10,16-17,19-23,25-30,32-34H,8-9H2,1H3/b5-3+/t16?,17?,19-,20+,21?,22?,23?,25?,26?/m1/s1
• InChIKey: LLNDGETZUXLFQJ-NSJYJOLLSA-N
• XLogP: -1.58
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 154790571) is methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)[C@@H]2C(COC(=O)/C=C/c3ccc(O)c(O)c3)=CC(O)[C@H]12.

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

The InChIKey is LLNDGETZUXLFQJ-NSJYJOLLSA-N. The full InChI is InChI=1S/C26H30O14/c1-36-24(35)13-10-38-25(40-26-23(34)22(33)21(32)17(8-27)39-26)19-12(7-16(30)20(13)19)9-37-18(31)5-3-11-2-4-14(28)15(29)6-11/h2-7,10,16-17,19-23,25-30,32-34H,8-9H2,1H3/b5-3+/t16?,17?,19-,20+,21?,22?,23?,25?,26?/m1/s1.

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

methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 566.51 g/mol, XLogP of -1.58, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 154790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).