3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid

C24H22O12 — CID 101238240

About 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid

3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid (PubChem CID 101238240) has the molecular formula C24H22O12 and a molecular weight of 502.43 g/mol. Its IUPAC name is 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid
• PubChem CID: 101238240
• Molecular Formula: C24H22O12
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.11
• IUPAC Name: 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)c1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H22O12/c25-8-18-21(31)22(32)23(33)24(36-18)35-17-7-16-13(5-12(17)15(27)6-19(28)29)20(30)14(9-34-16)10-1-3-11(26)4-2-10/h1-5,7,9,18,21-26,31-33H,6,8H2,(H,28,29)/t18-,21-,22+,23-,24-/m1/s1
• InChIKey: ZTYSVPASGUIRTL-REXJZNOJSA-N
• XLogP: 0.00
• TPSA: 204.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid?

The IUPAC name of 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid (CID 101238240) is 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid?

The canonical SMILES for 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid?

The InChIKey is ZTYSVPASGUIRTL-REXJZNOJSA-N. The full InChI is InChI=1S/C24H22O12/c25-8-18-21(31)22(32)23(33)24(36-18)35-17-7-16-13(5-12(17)15(27)6-19(28)29)20(30)14(9-34-16)10-1-3-11(26)4-2-10/h1-5,7,9,18,21-26,31-33H,6,8H2,(H,28,29)/t18-,21-,22+,23-,24-/m1/s1.

What are the key properties of 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid?

3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid has a molecular weight of 502.43 g/mol, XLogP of 0.00, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]-3-oxopropanoic acid is sourced from PubChem (CID 101238240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).