(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate

C38H50O12 — CID 174915758

About (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate (PubChem CID 174915758) has the molecular formula C38H50O12 and a molecular weight of 698.81 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
• PubChem CID: 174915758
• Molecular Formula: C38H50O12
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.33
• IUPAC Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(=O)c1cc(O)c(O)c(O)c1.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
• InChI: InChI=1S/C23H36O6.C15H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)29-23(28)18-16-19(24)22(27)20(25)17-18;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h16-17,24-25,27H,2-15H2,1H3;1-5,13,15-20H,6H2/t;13-,15+/m.0/s1
• InChIKey: DFDJRAYLXHUYEU-CSAJSPOJSA-N
• XLogP: 7.51
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate?

The IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate (CID 174915758) is (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate is CCCCCCCCCCCCCCCC(=O)OC(=O)c1cc(O)c(O)c(O)c1.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2.

What is the InChIKey of (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate?

The InChIKey is DFDJRAYLXHUYEU-CSAJSPOJSA-N. The full InChI is InChI=1S/C23H36O6.C15H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)29-23(28)18-16-19(24)22(27)20(25)17-18;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h16-17,24-25,27H,2-15H2,1H3;1-5,13,15-20H,6H2/t;13-,15+/m.0/s1.

What are the key properties of (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate?

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate has a molecular weight of 698.81 g/mol, XLogP of 7.51, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 174915758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).