(2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid

C28H24O12 — CID 163036915

About (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid (PubChem CID 163036915) has the molecular formula C28H24O12 and a molecular weight of 552.49 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid
• PubChem CID: 163036915
• Molecular Formula: C28H24O12
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.13
• IUPAC Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid
• SMILES: COC(=O)[C@H]1c2c(C=CC(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
• InChI: InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/t21-,24-,25+/m0/s1
• InChIKey: NFOCYHUCMXEHDG-GVXSCFBNSA-N
• XLogP: 2.86
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid?

The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid (CID 163036915) is (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid.

What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid?

The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid is COC(=O)[C@H]1c2c(C=CC(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1.

What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid?

The InChIKey is NFOCYHUCMXEHDG-GVXSCFBNSA-N. The full InChI is InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/t21-,24-,25+/m0/s1.

What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid?

(2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid has a molecular weight of 552.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid is sourced from PubChem (CID 163036915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).