2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal

C26H32O20 — CID 174603195

About 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal

2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal (PubChem CID 174603195) has the molecular formula C26H32O20 and a molecular weight of 664.52 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal
• PubChem CID: 174603195
• Molecular Formula: C26H32O20
• Molecular Weight: 664.52 g/mol
• Exact Mass: 664.15
• IUPAC Name: 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal
• SMILES: O=CC(O)C(O)(C(=O)c1cc(O)c(O)c(O)c1)C(O)C(O)C(O)C(=O)c1cc(O)c(O)c(O)c1.O=CC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C20H20O14.C6H12O6/c21-5-12(26)20(34,18(32)7-3-10(24)15(29)11(25)4-7)19(33)17(31)16(30)13(27)6-1-8(22)14(28)9(23)2-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,12,16-17,19,22-26,28-31,33-34H;1,3-6,8-12H,2H2
• InChIKey: AMFNRKCJRRSSRK-UHFFFAOYSA-N
• XLogP: -6.02
• TPSA: 391.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.52
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal?

The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal (CID 174603195) is 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal.

What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal?

The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal is O=CC(O)C(O)(C(=O)c1cc(O)c(O)c(O)c1)C(O)C(O)C(O)C(=O)c1cc(O)c(O)c(O)c1.O=CC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal?

The InChIKey is AMFNRKCJRRSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O14.C6H12O6/c21-5-12(26)20(34,18(32)7-3-10(24)15(29)11(25)4-7)19(33)17(31)16(30)13(27)6-1-8(22)14(28)9(23)2-6;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,12,16-17,19,22-26,28-31,33-34H;1,3-6,8-12H,2H2.

What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal?

2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal has a molecular weight of 664.52 g/mol, XLogP of -6.02, 14 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal is sourced from PubChem (CID 174603195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).