(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid

C37H34O18 — CID 99649705

About (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid

(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid (PubChem CID 99649705) has the molecular formula C37H34O18 and a molecular weight of 766.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
• PubChem CID: 99649705
• Molecular Formula: C37H34O18
• Molecular Weight: 766.66 g/mol
• Exact Mass: 766.17
• IUPAC Name: (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
• SMILES: CC(C)C(=O)O[C@@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C37H34O18/c1-18(2)37(51)55-34(36(49)50)32(53-29(45)13-7-20-4-10-23(39)26(42)16-20)31(52-28(44)12-6-19-3-9-22(38)25(41)15-19)33(35(47)48)54-30(46)14-8-21-5-11-24(40)27(43)17-21/h3-18,31-34,38-43H,1-2H3,(H,47,48)(H,49,50)/b12-6+,13-7+,14-8+/t31-,32+,33-,34+/m0/s1
• InChIKey: RIVNVLITMUKUQK-NPSNEHMISA-N
• XLogP: 2.83
• TPSA: 301.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid?

The IUPAC name of (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid (CID 99649705) is (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid.

What is the SMILES notation for (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid?

The canonical SMILES for (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid is CC(C)C(=O)O[C@@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid?

The InChIKey is RIVNVLITMUKUQK-NPSNEHMISA-N. The full InChI is InChI=1S/C37H34O18/c1-18(2)37(51)55-34(36(49)50)32(53-29(45)13-7-20-4-10-23(39)26(42)16-20)31(52-28(44)12-6-19-3-9-22(38)25(41)15-19)33(35(47)48)54-30(46)14-8-21-5-11-24(40)27(43)17-21/h3-18,31-34,38-43H,1-2H3,(H,47,48)(H,49,50)/b12-6+,13-7+,14-8+/t31-,32+,33-,34+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid?

(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid has a molecular weight of 766.66 g/mol, XLogP of 2.83, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid is sourced from PubChem (CID 99649705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).