8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid

C26H24O12 — CID 101218692

About 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid

8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid (PubChem CID 101218692) has the molecular formula C26H24O12 and a molecular weight of 528.47 g/mol. Its IUPAC name is 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid
• PubChem CID: 101218692
• Molecular Formula: C26H24O12
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.13
• IUPAC Name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid
• SMILES: Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\c2ccc(O)cc2)c2oc(C(=O)O)cc(=O)c12
• InChI: InChI=1S/C26H24O12/c1-11-8-14(29)20(23-19(11)15(30)9-16(36-23)26(34)35)24-25(22(33)21(32)17(10-27)37-24)38-18(31)7-4-12-2-5-13(28)6-3-12/h2-9,17,21-22,24-25,27-29,32-33H,10H2,1H3,(H,34,35)/b7-4-/t17-,21-,22+,24+,25-/m1/s1
• InChIKey: WOSJPBHRBHXFNU-YJEQENCISA-N
• XLogP: 0.99
• TPSA: 204.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid?

The IUPAC name of 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid (CID 101218692) is 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid is Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\c2ccc(O)cc2)c2oc(C(=O)O)cc(=O)c12.

What is the InChIKey of 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid?

The InChIKey is WOSJPBHRBHXFNU-YJEQENCISA-N. The full InChI is InChI=1S/C26H24O12/c1-11-8-14(29)20(23-19(11)15(30)9-16(36-23)26(34)35)24-25(22(33)21(32)17(10-27)37-24)38-18(31)7-4-12-2-5-13(28)6-3-12/h2-9,17,21-22,24-25,27-29,32-33H,10H2,1H3,(H,34,35)/b7-4-/t17-,21-,22+,24+,25-/m1/s1.

What are the key properties of 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid?

8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid has a molecular weight of 528.47 g/mol, XLogP of 0.99, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 101218692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).