(1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

C26H28O14 — CID 162852824

About (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

(1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid (PubChem CID 162852824) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
• PubChem CID: 162852824
• Molecular Formula: C26H28O14
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.15
• IUPAC Name: (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
• SMILES: COc1cc(C=CC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4CC=C(C(=O)O)[C@@H]34)O[C@@H]2CO)ccc1O
• InChI: InChI=1S/C26H28O14/c1-36-16-8-11(2-6-15(16)28)3-7-18(29)39-22-17(9-27)38-26(21(31)20(22)30)40-25-19-12(4-5-13(19)23(32)33)14(10-37-25)24(34)35/h2-3,5-8,10,12,17,19-22,25-28,30-31H,4,9H2,1H3,(H,32,33)(H,34,35)/t12-,17-,19+,20-,21-,22-,25+,26+/m1/s1
• InChIKey: CGTQYBRAKVUNAW-VWWMDUNXSA-N
• XLogP: -0.25
• TPSA: 218.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?

The IUPAC name of (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid (CID 162852824) is (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid.

What is the SMILES notation for (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?

The canonical SMILES for (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid is COc1cc(C=CC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3OC=C(C(=O)O)[C@H]4CC=C(C(=O)O)[C@@H]34)O[C@@H]2CO)ccc1O.

What is the InChIKey of (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?

The InChIKey is CGTQYBRAKVUNAW-VWWMDUNXSA-N. The full InChI is InChI=1S/C26H28O14/c1-36-16-8-11(2-6-15(16)28)3-7-18(29)39-22-17(9-27)38-26(21(31)20(22)30)40-25-19-12(4-5-13(19)23(32)33)14(10-37-25)24(34)35/h2-3,5-8,10,12,17,19-22,25-28,30-31H,4,9H2,1H3,(H,32,33)(H,34,35)/t12-,17-,19+,20-,21-,22-,25+,26+/m1/s1.

What are the key properties of (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?

(1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid has a molecular weight of 564.50 g/mol, XLogP of -0.25, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid is sourced from PubChem (CID 162852824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).